5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C32H35N3O3 — CID 74725168

IUPAC5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCN(CC)c1ccc(C2C3C(=O)CC(c4ccc(OC)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1
InChIInChI=1S/C32H35N3O3/c1-5-34(6-2)25-15-11-23(12-16-25)32-31-28(33-27-9-7-8-10-29(27)35(32)21(3)36)19-24(20-30(31)37)22-13-17-26(38-4)18-14-22/h7-18,24,31-32H,5-6,19-20H2,1-4H3
InChIKeyHFAUZVMCIRYMNS-UHFFFAOYSA-N
MW509.65 g/mol
LogP6.48
Rot. Bonds6

About 5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 74725168) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is 5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID74725168
Molecular FormulaC32H35N3O3
Molecular Weight509.65 g/mol
Exact Mass509.27
IUPAC Name5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCN(CC)c1ccc(C2C3C(=O)CC(c4ccc(OC)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1
InChIInChI=1S/C32H35N3O3/c1-5-34(6-2)25-15-11-23(12-16-25)32-31-28(33-27-9-7-8-10-29(27)35(32)21(3)36)19-24(20-30(31)37)22-13-17-26(38-4)18-14-22/h7-18,24,31-32H,5-6,19-20H2,1-4H3
InChIKeyHFAUZVMCIRYMNS-UHFFFAOYSA-N
XLogP6.48
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-acetyl-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
CID 123739148
5-acetyl-6-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 123498649
4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 78434126
methyl 4-[5-(cyclopropanecarbonyl)-9-(4-methoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 23746495
[3-[5-acetyl-9-(4-chlorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 23917696
4-[(6S,6aR,9S)-6-(3-methoxyphenyl)-7-oxo-9-phenyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 6984470
6-(3-fluorophenyl)-9-(4-methoxyphenyl)-5-(thiophene-2-carbonyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 23917690
4-[6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 23861879
2-methylpropyl (4S,7S)-4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7084398
9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 23833498
methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7083067
4-[9-(4-tert-butylphenyl)-6-(3,4-dimethoxyphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 23917695

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 74725168) is 5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCN(CC)c1ccc(C2C3C(=O)CC(c4ccc(OC)cc4)CC3=Nc3ccccc3N2C(C)=O)cc1.
What is the InChIKey of 5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is HFAUZVMCIRYMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-5-34(6-2)25-15-11-23(12-16-25)32-31-28(33-27-9-7-8-10-29(27)35(32)21(3)36)19-24(20-30(31)37)22-13-17-26(38-4)18-14-22/h7-18,24,31-32H,5-6,19-20H2,1-4H3.
What are the key properties of 5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 509.65 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-[4-(diethylamino)phenyl]-9-(4-methoxyphenyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 74725168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).