1-[(4-tert-butylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

C26H26N2O — CID 3780845

IUPAC1-[(4-tert-butylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCC(C)(C)c1ccc(CN2C(=O)CN=C(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C26H26N2O/c1-26(2,3)21-15-13-19(14-16-21)18-28-23-12-8-7-11-22(23)25(27-17-24(28)29)20-9-5-4-6-10-20/h4-16H,17-18H2,1-3H3
InChIKeyYTACYEZOSXXMKZ-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.37
Rot. Bonds3

About 1-[(4-tert-butylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

1-[(4-tert-butylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 3780845) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID3780845
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name1-[(4-tert-butylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCC(C)(C)c1ccc(CN2C(=O)CN=C(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C26H26N2O/c1-26(2,3)21-15-13-19(14-16-21)18-28-23-12-8-7-11-22(23)25(27-17-24(28)29)20-9-5-4-6-10-20/h4-16H,17-18H2,1-3H3
InChIKeyYTACYEZOSXXMKZ-UHFFFAOYSA-N
XLogP5.37
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4-tert-butylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-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 1-[(4-tert-butylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 3780845) is 1-[(4-tert-butylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is CC(C)(C)c1ccc(CN2C(=O)CN=C(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is YTACYEZOSXXMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O/c1-26(2,3)21-15-13-19(14-16-21)18-28-23-12-8-7-11-22(23)25(27-17-24(28)29)20-9-5-4-6-10-20/h4-16H,17-18H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
1-[(4-tert-butylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 382.51 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3780845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).