9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one

C15H16N2O — CID 646551

IUPAC9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N=C2
InChIInChI=1S/C15H16N2O/c1-15(2)7-13-10(14(18)8-15)9-16-11-5-3-4-6-12(11)17-13/h3-6,9,17H,7-8H2,1-2H3
InChIKeyDRGPKDLRGIADCN-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.46
Rot. Bonds

About 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one

9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 646551) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID646551
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N=C2
InChIInChI=1S/C15H16N2O/c1-15(2)7-13-10(14(18)8-15)9-16-11-5-3-4-6-12(11)17-13/h3-6,9,17H,7-8H2,1-2H3
InChIKeyDRGPKDLRGIADCN-UHFFFAOYSA-N
XLogP3.46
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one (CID 646551) is 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N=C2.
What is the InChIKey of 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is DRGPKDLRGIADCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-15(2)7-13-10(14(18)8-15)9-16-11-5-3-4-6-12(11)17-13/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one?
9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 240.31 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 646551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).