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Basic information
- Standard SMILES
CC(=O)c1sccc1CN1C(=O)C(NC(=O)OC(C)(C)C)N=C(c2ccccc2F)c2ccccc21- InChIKey
MBUFKJFNHNCJFF-UHFFFAOYSA-N- Molecular formula
- C27H26FN3O4S
- Average molar mass
- 507.6 g/mol
- Monoisotopic mass
- 507.16280565
Names & identifiers
- Preferred name
- (3RS)-1-(2-acetylthiophen-3-yl)methyl-3-tert-butoxycarbonylamino-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-one
- IUPAC
- tert-butyl N-[1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
Names & synonyms
SCHEMBL8533335MBUFKJFNHNCJFF-UHFFFAOYSA-N(3RS)-1-(2-acetylthiophen-3-yl)methyl-3-tert-butoxycarbonylamino-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-2-one
Database identifiers
- PubChem CID
- 19081290
Properties
Computed structural propertiesFilling in
- XLogP
- 4.7
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 876
Related reactions
2 records
Compound notes
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