9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C32H33FN2O2 — CID 23833498

IUPAC9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2N=C2CC(c3ccc(C(C)(C)C)cc3)CC(=O)C2C1c1ccc(F)cc1
InChIInChI=1S/C32H33FN2O2/c1-5-29(37)35-27-9-7-6-8-25(27)34-26-18-22(20-10-14-23(15-11-20)32(2,3)4)19-28(36)30(26)31(35)21-12-16-24(33)17-13-21/h6-17,22,30-31H,5,18-19H2,1-4H3
InChIKeyJETGGWWUVNFYDG-UHFFFAOYSA-N
MW496.63 g/mol
LogP7.46
Rot. Bonds3

About 9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 23833498) has the molecular formula C32H33FN2O2 and a molecular weight of 496.63 g/mol. Its IUPAC name is 9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID23833498
Molecular FormulaC32H33FN2O2
Molecular Weight496.63 g/mol
Exact Mass496.25
IUPAC Name9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2N=C2CC(c3ccc(C(C)(C)C)cc3)CC(=O)C2C1c1ccc(F)cc1
InChIInChI=1S/C32H33FN2O2/c1-5-29(37)35-27-9-7-6-8-25(27)34-26-18-22(20-10-14-23(15-11-20)32(2,3)4)19-28(36)30(26)31(35)21-12-16-24(33)17-13-21/h6-17,22,30-31H,5,18-19H2,1-4H3
InChIKeyJETGGWWUVNFYDG-UHFFFAOYSA-N
XLogP7.46
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-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

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 23833498) is 9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2N=C2CC(c3ccc(C(C)(C)C)cc3)CC(=O)C2C1c1ccc(F)cc1.
What is the InChIKey of 9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is JETGGWWUVNFYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O2/c1-5-29(37)35-27-9-7-6-8-25(27)34-26-18-22(20-10-14-23(15-11-20)32(2,3)4)19-28(36)30(26)31(35)21-12-16-24(33)17-13-21/h6-17,22,30-31H,5,18-19H2,1-4H3.
What are the key properties of 9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 496.63 g/mol, XLogP of 7.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5-propanoyl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 23833498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).