(3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide

C34H31N3O2 — CID 132990604

IUPAC(3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccccc2N=C(c2ccccc2)/C(=C/c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C34H31N3O2/c1-34(2,3)36-32(38)31-27-21-13-14-22-28(27)35-30(25-17-9-5-10-18-25)29(23-24-15-7-4-8-16-24)37(31)33(39)26-19-11-6-12-20-26/h4-23,31H,1-3H3,(H,36,38)/b29-23-
InChIKeyRURHPELKGCCJEO-FAJYDZGRSA-N
MW513.64 g/mol
LogP6.96
Rot. Bonds4

About (3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide

(3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide (PubChem CID 132990604) has the molecular formula C34H31N3O2 and a molecular weight of 513.64 g/mol. Its IUPAC name is (3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide
PubChem CID132990604
Molecular FormulaC34H31N3O2
Molecular Weight513.64 g/mol
Exact Mass513.24
IUPAC Name(3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccccc2N=C(c2ccccc2)/C(=C/c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C34H31N3O2/c1-34(2,3)36-32(38)31-27-21-13-14-22-28(27)35-30(25-17-9-5-10-18-25)29(23-24-15-7-4-8-16-24)37(31)33(39)26-19-11-6-12-20-26/h4-23,31H,1-3H3,(H,36,38)/b29-23-
InChIKeyRURHPELKGCCJEO-FAJYDZGRSA-N
XLogP6.96
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide with MolForge

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Related Compounds

(3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide
CID 132990616
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CID 45277116
N-tert-butyl-2-methyl-4H-3,1-benzoxazine-4-carboxamide
CID 102421239
1-benzoyl-N-tert-butyl-3-oxo-1,4-diazepane-2-carboxamide
CID 100929416
(2E)-1-benzoyl-2-benzylidene-6,10b-dihydro-5H-imidazo[2,1-a]isoquinolin-3-one
CID 102150377
1-benzyl-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide
CID 122391556
N-tert-butyl-2-(4-chlorophenyl)-5-oxo-4-phenyl-3H-1,4-benzodiazepine-3-carboxamide
CID 155677442
1-benzyl-N-tert-butyl-5-oxo-3-(4-phenylphenyl)-2H-pyrrole-2-carboxamide
CID 11774592
3-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide
CID 6377381
N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 126758666
N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide
CID 68775440
1-butanoyl-N-tert-butyl-8-chloro-5-phenyl-2,3-dihydro-1,4-benzodiazepine-2-carboxamide
CID 135067520

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide?
The IUPAC name of (3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide (CID 132990604) is (3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide.
What is the SMILES notation for (3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide?
The canonical SMILES for (3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide is CC(C)(C)NC(=O)C1c2ccccc2N=C(c2ccccc2)/C(=C/c2ccccc2)N1C(=O)c1ccccc1.
What is the InChIKey of (3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide?
The InChIKey is RURHPELKGCCJEO-FAJYDZGRSA-N. The full InChI is InChI=1S/C34H31N3O2/c1-34(2,3)36-32(38)31-27-21-13-14-22-28(27)35-30(25-17-9-5-10-18-25)29(23-24-15-7-4-8-16-24)37(31)33(39)26-19-11-6-12-20-26/h4-23,31H,1-3H3,(H,36,38)/b29-23-.
What are the key properties of (3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide?
(3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-benzoyl-3-benzylidene-N-tert-butyl-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide is sourced from PubChem (CID 132990604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).