9,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C24H28N2O4 — CID 2864948

IUPAC9,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
InChIInChI=1S/C24H28N2O4/c1-24(2)12-17-21(18(27)13-24)22(26-16-9-7-6-8-15(16)25-17)14-10-19(28-3)23(30-5)20(11-14)29-4/h6-11,22,25-26H,12-13H2,1-5H3
InChIKeyUYUKOVCFMXOZOV-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.93
Rot. Bonds4

About 9,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

9,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2864948) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 9,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2864948
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name9,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
InChIInChI=1S/C24H28N2O4/c1-24(2)12-17-21(18(27)13-24)22(26-16-9-7-6-8-15(16)25-17)14-10-19(28-3)23(30-5)20(11-14)29-4/h6-11,22,25-26H,12-13H2,1-5H3
InChIKeyUYUKOVCFMXOZOV-UHFFFAOYSA-N
XLogP4.93
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[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

Related Compounds

11-(3,4-dimethoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2841629
2-methoxy-4-(3,3,7,8-tetramethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)phenyl acetate
CID 3131377
3,4,5-trimethoxy-N-(2-piperidin-1-ylphenyl)benzamide
CID 2803242
10-isobutyryl-3,3-dimethyl-11-(3,4,5-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2874649
3,3-dimethyl-11-(2,3,4-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2879183
11-(4-ethoxy-3-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3131421
1-(4-Methylphenyl)-3-(4-nitroanilino)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 25145080
Cds1_004056
CID 2841632
11-(3-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2867648
11-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2841540
11-(4-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2841626
N-[2-(butanoylamino)phenyl]-3,4,5-trimethoxybenzamide
CID 1301613

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2864948) is 9,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC.
What is the InChIKey of 9,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is UYUKOVCFMXOZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-24(2)12-17-21(18(27)13-24)22(26-16-9-7-6-8-15(16)25-17)14-10-19(28-3)23(30-5)20(11-14)29-4/h6-11,22,25-26H,12-13H2,1-5H3.
What are the key properties of 9,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
9,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 408.50 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2864948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).