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

C20H21N3O2 — CID 11941548

IUPAC(6aS,7S)-7-amino-2-(2,3-dimethylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](N)[C@H]2C(=O)N3)c1C
InChIInChI=1S/C20H21N3O2/c1-11-4-3-5-14(12(11)2)13-6-7-17-15(10-13)20(25)23-9-8-16(21)18(23)19(24)22-17/h3-7,10,16,18H,8-9,21H2,1-2H3,(H,22,24)/t16-,18-/m0/s1
InChIKeySGOWMRMXFHKONC-WMZOPIPTSA-N
MW335.41 g/mol
LogP2.46
Rot. Bonds1

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

(6aS,7S)-7-amino-2-(2,3-dimethylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 11941548) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (6aS,7S)-7-amino-2-(2,3-dimethylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS,7S)-7-amino-2-(2,3-dimethylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID11941548
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(6aS,7S)-7-amino-2-(2,3-dimethylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](N)[C@H]2C(=O)N3)c1C
InChIInChI=1S/C20H21N3O2/c1-11-4-3-5-14(12(11)2)13-6-7-17-15(10-13)20(25)23-9-8-16(21)18(23)19(24)22-17/h3-7,10,16,18H,8-9,21H2,1-2H3,(H,22,24)/t16-,18-/m0/s1
InChIKeySGOWMRMXFHKONC-WMZOPIPTSA-N
XLogP2.46
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S)-7-amino-2-(2,3-dimethylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (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) is (6aS,7S)-7-amino-2-(2,3-dimethylphenyl)-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-2-(2,3-dimethylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS,7S)-7-amino-2-(2,3-dimethylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is Cc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](N)[C@H]2C(=O)N3)c1C.
What is the InChIKey of (6aS,7S)-7-amino-2-(2,3-dimethylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is SGOWMRMXFHKONC-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-11-4-3-5-14(12(11)2)13-6-7-17-15(10-13)20(25)23-9-8-16(21)18(23)19(24)22-17/h3-7,10,16,18H,8-9,21H2,1-2H3,(H,22,24)/t16-,18-/m0/s1.
What are the key properties of (6aS,7S)-7-amino-2-(2,3-dimethylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS,7S)-7-amino-2-(2,3-dimethylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 335.41 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S)-7-amino-2-(2,3-dimethylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 11941548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).