6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C18H17N3O — CID 3586053

IUPAC6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1C(c1cccnc1)Nc1ccccc1N2
InChIInChI=1S/C18H17N3O/c22-16-9-3-8-15-17(16)18(12-5-4-10-19-11-12)21-14-7-2-1-6-13(14)20-15/h1-2,4-7,10-11,18,20-21H,3,8-9H2
InChIKeyMSQMSFZBKHWHKW-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.67
Rot. Bonds1

About 6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3586053) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID3586053
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1C(c1cccnc1)Nc1ccccc1N2
InChIInChI=1S/C18H17N3O/c22-16-9-3-8-15-17(16)18(12-5-4-10-19-11-12)21-14-7-2-1-6-13(14)20-15/h1-2,4-7,10-11,18,20-21H,3,8-9H2
InChIKeyMSQMSFZBKHWHKW-UHFFFAOYSA-N
XLogP3.67
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-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-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3586053) is 6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=C1C(c1cccnc1)Nc1ccccc1N2.
What is the InChIKey of 6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is MSQMSFZBKHWHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c22-16-9-3-8-15-17(16)18(12-5-4-10-19-11-12)21-14-7-2-1-6-13(14)20-15/h1-2,4-7,10-11,18,20-21H,3,8-9H2.
What are the key properties of 6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 291.35 g/mol, XLogP of 3.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3586053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).