6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C13H16N2O — CID 72556320

IUPAC6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCC1Nc2ccccc2C(=O)N2CCCC12
InChIInChI=1S/C13H16N2O/c1-9-12-7-4-8-15(12)13(16)10-5-2-3-6-11(10)14-9/h2-3,5-6,9,12,14H,4,7-8H2,1H3
InChIKeyOSNRFETUPLMTQS-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.11
Rot. Bonds

About 6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 72556320) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID72556320
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCC1Nc2ccccc2C(=O)N2CCCC12
InChIInChI=1S/C13H16N2O/c1-9-12-7-4-8-15(12)13(16)10-5-2-3-6-11(10)14-9/h2-3,5-6,9,12,14H,4,7-8H2,1H3
InChIKeyOSNRFETUPLMTQS-UHFFFAOYSA-N
XLogP2.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 72556320) is 6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is CC1Nc2ccccc2C(=O)N2CCCC12.
What is the InChIKey of 6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is OSNRFETUPLMTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9-12-7-4-8-15(12)13(16)10-5-2-3-6-11(10)14-9/h2-3,5-6,9,12,14H,4,7-8H2,1H3.
What are the key properties of 6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 216.28 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 72556320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).