(9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C15H16N2O — CID 7228407

IUPAC(9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1=C2C(=O)C[C@@H](C)CC2=Nc2ccccc2N1
InChIInChI=1S/C15H16N2O/c1-9-7-13-15(14(18)8-9)10(2)16-11-5-3-4-6-12(11)17-13/h3-6,9,16H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyQKMCCOIUZJWAGE-VIFPVBQESA-N
MW240.31 g/mol
LogP3.46
Rot. Bonds

About (9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7228407) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is (9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID7228407
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name(9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1=C2C(=O)C[C@@H](C)CC2=Nc2ccccc2N1
InChIInChI=1S/C15H16N2O/c1-9-7-13-15(14(18)8-9)10(2)16-11-5-3-4-6-12(11)17-13/h3-6,9,16H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyQKMCCOIUZJWAGE-VIFPVBQESA-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

Analyze (9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(9R)-9-(4-chlorophenyl)-6-methyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7339987
[(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone
CID 11973138
diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate
CID 11973529
4-(2-hydroxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 3741669
4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 12622087
9,9-dimethyl-6-(2-methylphenyl)-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one
CID 13499133
4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22288234
3-(3-chlorophenyl)-2-methyl-1H-1,5-benzodiazepin-4-amine
CID 17198359
1-methyl-2,10-dihydrophenazine
CID 140977619
(6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1257195
4-(5-bromothiophen-2-yl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 53026715
4-methyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 23973711

Frequently Asked Questions

What is the IUPAC name of (9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7228407) is (9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1=C2C(=O)C[C@@H](C)CC2=Nc2ccccc2N1.
What is the InChIKey of (9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is QKMCCOIUZJWAGE-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16N2O/c1-9-7-13-15(14(18)8-9)10(2)16-11-5-3-4-6-12(11)17-13/h3-6,9,16H,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[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 (9S)-6,9-dimethyl-5,8,9,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7228407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).