9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C14H14N2O — CID 2980301

IUPAC9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1CC(=O)C2=C(C1)Nc1ccccc1N=C2
InChIInChI=1S/C14H14N2O/c1-9-6-13-10(14(17)7-9)8-15-11-4-2-3-5-12(11)16-13/h2-5,8-9,16H,6-7H2,1H3
InChIKeyVRLDCDMBIUQHOT-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.07
Rot. Bonds

About 9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2980301) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2980301
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1CC(=O)C2=C(C1)Nc1ccccc1N=C2
InChIInChI=1S/C14H14N2O/c1-9-6-13-10(14(17)7-9)8-15-11-4-2-3-5-12(11)16-13/h2-5,8-9,16H,6-7H2,1H3
InChIKeyVRLDCDMBIUQHOT-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2980301) is 9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1CC(=O)C2=C(C1)Nc1ccccc1N=C2.
What is the InChIKey of 9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is VRLDCDMBIUQHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-9-6-13-10(14(17)7-9)8-15-11-4-2-3-5-12(11)16-13/h2-5,8-9,16H,6-7H2,1H3.
What are the key properties of 9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 226.28 g/mol, XLogP of 3.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2980301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).