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

C24H28N2O3 — CID 3131421

IUPAC6-(4-ethoxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C24H28N2O3/c1-5-29-20-11-10-15(12-21(20)28-4)23-22-18(13-24(2,3)14-19(22)27)25-16-8-6-7-9-17(16)26-23/h6-12,23,25-26H,5,13-14H2,1-4H3
InChIKeyGVMNFIUECYQYIJ-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.32
Rot. Bonds4

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

6-(4-ethoxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 3131421) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 6-(4-ethoxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(4-ethoxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID3131421
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name6-(4-ethoxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C24H28N2O3/c1-5-29-20-11-10-15(12-21(20)28-4)23-22-18(13-24(2,3)14-19(22)27)25-16-8-6-7-9-17(16)26-23/h6-12,23,25-26H,5,13-14H2,1-4H3
InChIKeyGVMNFIUECYQYIJ-UHFFFAOYSA-N
XLogP5.32
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(4-ethoxy-3-methoxyphenyl)-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
6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-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
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
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
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
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 2864948

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(4-ethoxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 3131421) is 6-(4-ethoxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(4-ethoxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(4-ethoxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of 6-(4-ethoxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is GVMNFIUECYQYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-5-29-20-11-10-15(12-21(20)28-4)23-22-18(13-24(2,3)14-19(22)27)25-16-8-6-7-9-17(16)26-23/h6-12,23,25-26H,5,13-14H2,1-4H3.
What are the key properties of 6-(4-ethoxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(4-ethoxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 392.50 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3131421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).