6-(4-ethoxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C25H30N2O2 — CID 4752126

IUPAC6-(4-ethoxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1ccc(C2Nc3cc(C)c(C)cc3NC3=CC(C)(C)CC(=O)C32)cc1
InChIInChI=1S/C25H30N2O2/c1-6-29-18-9-7-17(8-10-18)24-23-21(13-25(4,5)14-22(23)28)26-19-11-15(2)16(3)12-20(19)27-24/h7-13,23-24,26-27H,6,14H2,1-5H3
InChIKeyPBUWNWAENUYTIC-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.78
Rot. Bonds3

About 6-(4-ethoxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

6-(4-ethoxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 4752126) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID4752126
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name6-(4-ethoxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1ccc(C2Nc3cc(C)c(C)cc3NC3=CC(C)(C)CC(=O)C32)cc1
InChIInChI=1S/C25H30N2O2/c1-6-29-18-9-7-17(8-10-18)24-23-21(13-25(4,5)14-22(23)28)26-19-11-15(2)16(3)12-20(19)27-24/h7-13,23-24,26-27H,6,14H2,1-5H3
InChIKeyPBUWNWAENUYTIC-UHFFFAOYSA-N
XLogP5.78
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(4-ethoxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-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

6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3295131
N-[4-(2,3,9,9-tetramethyl-7-oxo-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl]acetamide
CID 4750937
6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 4148632
ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747972
2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane-4,6-dione
CID 70512552
[4-[(4R,4aS)-7,7-dimethyl-5-oxo-2-sulfanylidene-3,4,4a,6-tetrahydro-1H-quinazolin-4-yl]phenyl] pyridine-3-carboxylate
CID 2328219
methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747939
(2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 40629509
(5S)-5-(4-ethoxyphenyl)imidazolidine-2,4-dione
CID 708719
4-(4-ethoxyphenyl)piperidine
CID 21495191
9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4753199
6-(3-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4750490

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(4-ethoxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 4752126) is 6-(4-ethoxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(4-ethoxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(4-ethoxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CCOc1ccc(C2Nc3cc(C)c(C)cc3NC3=CC(C)(C)CC(=O)C32)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is PBUWNWAENUYTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-6-29-18-9-7-17(8-10-18)24-23-21(13-25(4,5)14-22(23)28)26-19-11-15(2)16(3)12-20(19)27-24/h7-13,23-24,26-27H,6,14H2,1-5H3.
What are the key properties of 6-(4-ethoxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(4-ethoxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 390.53 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4752126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).