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Basic information
- Standard SMILES
Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC(=O)N(CC(=O)O)c2cccc(F)c21- InChIKey
KTFNHAAEJKRKSX-UHFFFAOYSA-N- Molecular formula
- C31H31FN4O5
- Average molar mass
- 558.6 g/mol
- Monoisotopic mass
- 558.22784826
Names & identifiers
- Preferred name
- {6-Fluoro-5-[2-methyl-4-(2,3,4,5-tetrahydrobenzo[b]azepine-1-carbonyl)benzylcarbamoyl]-2-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]diazepin-1-yl}-acetic acid
- IUPAC
- 2-[6-fluoro-5-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methylcarbamoyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-1-yl]acetic acid
Names & synonyms
SCHEMBL1346120KTFNHAAEJKRKSX-UHFFFAOYSA-N{6-Fluoro-5-[2-methyl-4-(2,3,4,5-tetrahydrobenzo[b]azepine-1-carbonyl)-benzylcarbamoyl]-2-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]diazepin-1-yl]-acetic Acid{6-Fluoro-5-[2-methyl-4-(2,3,4,5-tetrahydrobenzo[b]azepine-1-carbonyl)benzylcarbamoyl]-2-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]diazepin-1-yl}-acetic acid
Database identifiers
- PubChem CID
- 11699686
Properties
Computed structural propertiesFilling in
- XLogP
- 3.5
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 980
Related reactions
4 records
Compound notes
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