Basic information
- CAS
147528-08-3- Standard SMILES
O=C(C[C@H]1C(=O)Nc2ccccc2-c2cccn21)OCc1ccccc1- InChIKey
LONANILIWKPVLT-IBGZPJMESA-N- Molecular formula
- C21H18N2O3
- Average molar mass
- 346.4 g/mol
- Monoisotopic mass
- 346.13174244
Names & identifiers
- Preferred name
- 5H-Pyrrolo(1,2-d)(1,4)benzodiazepine-5-acetic acid, 6,7-dihydro-6-oxo-, phenylmethyl ester, (S)-
- IUPAC
- benzyl 2-[(5S)-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate
Names & synonyms
Dupont XA259XA 259147528-08-35H-Pyrrolo(1,2-d)(1,4)benzodiazepine-5-acetic acid, 6,7-dihydro-6-oxo-, phenylmethyl ester, (S)-DTXSID701637376-Oxopyrrolo(1,2-d)(1,4)-benzodiazepin-5-acetic acid, benzyl ester6-Oxopyrrolo[1,2-d][1,4]-benzodiazepin-5-acetic acid, benzyl ester5H-Pyrrolo[1,2-d][1,4]benzodiazepine-5-acetic acid, 6,7-dihydro-6-oxo-, phenylmethyl ester, (S)-RefChem:305792DTXCID4086228CHEMBL298457BDBM50212466
Show more names
benzyl 2-[(5S)-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetateBenzyl [(5S)-6-oxo-6,7-dihydro-5H-pyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate
Database identifiers
- CAS
147528-08-3- PubChem CID
- 451678
- DTXSID
DTXSID70163737- ChEMBL
CHEMBL298457
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 60.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 517
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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