(6aR,7S)-7-amino-3-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C12H12ClN3O2 — CID 163154577

IUPAC(6aR,7S)-7-amino-3-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESN[C@H]1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@@H]12
InChIInChI=1S/C12H12ClN3O2/c13-6-1-2-7-9(5-6)15-11(17)10-8(14)3-4-16(10)12(7)18/h1-2,5,8,10H,3-4,14H2,(H,15,17)/t8-,10+/m0/s1
InChIKeyOPQIRIYIBBXBGE-WCBMZHEXSA-N
MW265.70 g/mol
LogP0.83
Rot. Bonds

About (6aR,7S)-7-amino-3-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aR,7S)-7-amino-3-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 163154577) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is (6aR,7S)-7-amino-3-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aR,7S)-7-amino-3-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID163154577
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name(6aR,7S)-7-amino-3-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESN[C@H]1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@@H]12
InChIInChI=1S/C12H12ClN3O2/c13-6-1-2-7-9(5-6)15-11(17)10-8(14)3-4-16(10)12(7)18/h1-2,5,8,10H,3-4,14H2,(H,15,17)/t8-,10+/m0/s1
InChIKeyOPQIRIYIBBXBGE-WCBMZHEXSA-N
XLogP0.83
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6aR,7S)-7-amino-3-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6aR,8S)-8-amino-3-chloro-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 163154833
(6aS,8S)-8-amino-3-chloro-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 38345850
(6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 11941410
7-amino-2-[2-(4-hydroxyphenyl)ethenyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 73148188
8-chloro-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3671948
(6aS,7S)-7-amino-2-(2,3-dimethylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 11941548
N-[(6aS,8R)-3-chloro-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-(methylamino)acetamide
CID 163142557
(6aR)-2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561251
(6aS,8S)-8-amino-2-(4-chlorophenyl)-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 25390921
8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3313574
8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 3856654
8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 23354292

Frequently Asked Questions

What is the IUPAC name of (6aR,7S)-7-amino-3-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aR,7S)-7-amino-3-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 163154577) is (6aR,7S)-7-amino-3-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aR,7S)-7-amino-3-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aR,7S)-7-amino-3-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is N[C@H]1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@@H]12.
What is the InChIKey of (6aR,7S)-7-amino-3-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is OPQIRIYIBBXBGE-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c13-6-1-2-7-9(5-6)15-11(17)10-8(14)3-4-16(10)12(7)18/h1-2,5,8,10H,3-4,14H2,(H,15,17)/t8-,10+/m0/s1.
What are the key properties of (6aR,7S)-7-amino-3-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aR,7S)-7-amino-3-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 265.70 g/mol, XLogP of 0.83, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7S)-7-amino-3-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 163154577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).