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

C12H13N3O2 — CID 11941410

IUPAC(6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESN[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@H]12
InChIInChI=1S/C12H13N3O2/c13-8-5-6-15-10(8)11(16)14-9-4-2-1-3-7(9)12(15)17/h1-4,8,10H,5-6,13H2,(H,14,16)/t8-,10-/m0/s1
InChIKeyJYCBVFPWQJPJJN-WPRPVWTQSA-N
MW231.25 g/mol
LogP0.18
Rot. Bonds

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

(6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 11941410) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is (6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID11941410
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name(6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESN[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@H]12
InChIInChI=1S/C12H13N3O2/c13-8-5-6-15-10(8)11(16)14-9-4-2-1-3-7(9)12(15)17/h1-4,8,10H,5-6,13H2,(H,14,16)/t8-,10-/m0/s1
InChIKeyJYCBVFPWQJPJJN-WPRPVWTQSA-N
XLogP0.18
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 11941410) is (6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@H]12.
What is the InChIKey of (6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is JYCBVFPWQJPJJN-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-8-5-6-15-10(8)11(16)14-9-4-2-1-3-7(9)12(15)17/h1-4,8,10H,5-6,13H2,(H,14,16)/t8-,10-/m0/s1.
What are the key properties of (6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 231.25 g/mol, XLogP of 0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S)-7-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 11941410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).