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

C23H26N2O3 — CID 2841629

IUPAC6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C23H26N2O3/c1-23(2)12-17-21(18(26)13-23)22(25-16-8-6-5-7-15(16)24-17)14-9-10-19(27-3)20(11-14)28-4/h5-11,22,24-25H,12-13H2,1-4H3
InChIKeyABZYLKSEPYXAHI-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.93
Rot. Bonds3

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

6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2841629) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2841629
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C23H26N2O3/c1-23(2)12-17-21(18(26)13-23)22(25-16-8-6-5-7-15(16)24-17)14-9-10-19(27-3)20(11-14)28-4/h5-11,22,24-25H,12-13H2,1-4H3
InChIKeyABZYLKSEPYXAHI-UHFFFAOYSA-N
XLogP4.93
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-(2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2866356
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
9,9-Dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2874649
9,9-dimethyl-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-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
5-Acetyl-6-(4-benzyloxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2867190
4-(3,4-dimethoxybenzylamino)-N-(2-aminophenyl)benzamide
CID 22478837
(4R)-6-(3,4-dimethoxyphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121277993
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
6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-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

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2841629) is 6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ABZYLKSEPYXAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-23(2)12-17-21(18(26)13-23)22(25-16-8-6-5-7-15(16)24-17)14-9-10-19(27-3)20(11-14)28-4/h5-11,22,24-25H,12-13H2,1-4H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 378.47 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2841629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).