Basic information
- Standard SMILES
CN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)O)cc3F)ncc21- InChIKey
AVOQOBYXRVYWBE-UHFFFAOYSA-N- Molecular formula
- C20H20F3N5O3
- Average molar mass
- 435.4 g/mol
Names & identifiers
- Preferred name
- 4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-fluoro-benzoic acid
- IUPAC
- 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-fluorobenzoic acid
Names & synonyms
4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-fluoro-benzoic acidSCHEMBL15604294-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-fluorobenzoic acid
Database identifiers
- PubChem CID
- 58015083
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 98.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 693
Related reactions
17 records
Compound notes
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