6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C14H14N2O — CID 941349

IUPAC6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1=C2C(=O)CCCC2=Nc2ccccc2N1
InChIInChI=1S/C14H14N2O/c1-9-14-12(7-4-8-13(14)17)16-11-6-3-2-5-10(11)15-9/h2-3,5-6,15H,4,7-8H2,1H3
InChIKeyTXBVCNSAVJODKO-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.21
Rot. Bonds

About 6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 941349) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID941349
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1=C2C(=O)CCCC2=Nc2ccccc2N1
InChIInChI=1S/C14H14N2O/c1-9-14-12(7-4-8-13(14)17)16-11-6-3-2-5-10(11)15-9/h2-3,5-6,15H,4,7-8H2,1H3
InChIKeyTXBVCNSAVJODKO-UHFFFAOYSA-N
XLogP3.21
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-methyl-5,8,9,10-tetrahydrobenzo[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-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 941349) is 6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1=C2C(=O)CCCC2=Nc2ccccc2N1.
What is the InChIKey of 6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is TXBVCNSAVJODKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-9-14-12(7-4-8-13(14)17)16-11-6-3-2-5-10(11)15-9/h2-3,5-6,15H,4,7-8H2,1H3.
What are the key properties of 6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 226.28 g/mol, XLogP of 3.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 941349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).