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Methyl ((S)-1-((S)-6-(5-(7-Bromo-9，9-Difluoro-9H-Fluoren-2-Yl)-1H-Imidazol-2-Yl)-5-Azaspiro[2.4]Heptan-5-Yl)-3-Methyl-1-Oxobutan-2-Yl)Carbamate - ≥98%, high purity , CAS No.1256388-50-7
Basic Description
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Fluorenes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Fluorenes
Alternative Parents
Valine and derivatives Alpha amino acid amides N-acylpyrrolidines Aryl bromides Tertiary carboxylic acid amides Methylcarbamates Imidazoles Heteroaromatic compounds Tertiary amines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organofluorides Alkyl fluorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Fluorene - Valine or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - N-acylpyrrolidine - Aryl bromide - Aryl halide - Methylcarbamate - Imidazole - Pyrrolidine - Heteroaromatic compound - Azole - Carbamic acid ester - Tertiary carboxylic acid amide - Amino acid or derivatives - Tertiary amine - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organofluoride - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
methyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
INCHI
InChI=1S/C29H29BrF2N4O3/c1-15(2)24(35-27(38)39-3)26(37)36-14-28(8-9-28)12-23(36)25-33-13-22(34-25)16-4-6-18-19-7-5-17(30)11-21(19)29(31,32)20(18)10-16/h4-7,10-11,13,15,23-24H,8-9,12,14H2,1-3H3,(H,33,34)(H,35,38)/t23-,24-/m0/s1
InChIKey
VIGLTXJDEPHZTC-ZEQRLZLVSA-N
Smiles
CC(C)C(C(=O)N1CC2(CC2)CC1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)Br)NC(=O)OC
Isomeric SMILES
CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)Br)NC(=O)OC
PubChem CID
58545540
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
599.500 g/mol
XLogP3
5.400
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
6
Exact Mass
598.139 Da
Monoisotopic Mass
598.139 Da
Topological Polar Surface Area
87.300 Ų
Heavy Atom Count
39
Formal Charge
0
Complexity
965.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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