6a-ethyl-6,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C14H18N2O — CID 167089042

IUPAC6a-ethyl-6,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCC12CCCN1C(=O)c1ccccc1NC2
InChIInChI=1S/C14H18N2O/c1-2-14-8-5-9-16(14)13(17)11-6-3-4-7-12(11)15-10-14/h3-4,6-7,15H,2,5,8-10H2,1H3
InChIKeyXEKUEQSYRIDLNF-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.50
Rot. Bonds1

About 6a-ethyl-6,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

6a-ethyl-6,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 167089042) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 6a-ethyl-6,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name6a-ethyl-6,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID167089042
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name6a-ethyl-6,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCCC12CCCN1C(=O)c1ccccc1NC2
InChIInChI=1S/C14H18N2O/c1-2-14-8-5-9-16(14)13(17)11-6-3-4-7-12(11)15-10-14/h3-4,6-7,15H,2,5,8-10H2,1H3
InChIKeyXEKUEQSYRIDLNF-UHFFFAOYSA-N
XLogP2.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6a-ethyl-6,7,8,9-tetrahydro-5H-pyrrolo[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 6a-ethyl-6,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 6a-ethyl-6,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 167089042) is 6a-ethyl-6,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 6a-ethyl-6,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 6a-ethyl-6,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is CCC12CCCN1C(=O)c1ccccc1NC2.
What is the InChIKey of 6a-ethyl-6,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is XEKUEQSYRIDLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-2-14-8-5-9-16(14)13(17)11-6-3-4-7-12(11)15-10-14/h3-4,6-7,15H,2,5,8-10H2,1H3.
What are the key properties of 6a-ethyl-6,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
6a-ethyl-6,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 230.31 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-ethyl-6,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 167089042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).