(3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide

C29H28FN3O2 — CID 132990616

IUPAC(3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide
SMILESCC(=O)N1/C(=C\c2ccc(F)cc2)C(c2ccccc2)=Nc2ccccc2C1C(=O)NC(C)(C)C
InChIInChI=1S/C29H28FN3O2/c1-19(34)33-25(18-20-14-16-22(30)17-15-20)26(21-10-6-5-7-11-21)31-24-13-9-8-12-23(24)27(33)28(35)32-29(2,3)4/h5-18,27H,1-4H3,(H,32,35)/b25-18-
InChIKeyVIBGTUIFCASKPF-BWAHOGKJSA-N
MW469.56 g/mol
LogP5.81
Rot. Bonds3

About (3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide

(3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide (PubChem CID 132990616) has the molecular formula C29H28FN3O2 and a molecular weight of 469.56 g/mol. Its IUPAC name is (3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide
PubChem CID132990616
Molecular FormulaC29H28FN3O2
Molecular Weight469.56 g/mol
Exact Mass469.22
IUPAC Name(3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide
SMILESCC(=O)N1/C(=C\c2ccc(F)cc2)C(c2ccccc2)=Nc2ccccc2C1C(=O)NC(C)(C)C
InChIInChI=1S/C29H28FN3O2/c1-19(34)33-25(18-20-14-16-22(30)17-15-20)26(21-10-6-5-7-11-21)31-24-13-9-8-12-23(24)27(33)28(35)32-29(2,3)4/h5-18,27H,1-4H3,(H,32,35)/b25-18-
InChIKeyVIBGTUIFCASKPF-BWAHOGKJSA-N
XLogP5.81
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide with MolForge

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Related Compounds

Compound E
CID 11306390
(S)-2-(2-(3,5-Difluorophenyl)acetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide
CID 11454028
2-(((3,5-difluorophenyl)acetyl)amino)-N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
CID 22312320
4-Fluoro-N-[2-(1-methyl-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-benzamide
CID 10408752
2-Fluoro-N-[2-(1-methyl-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-benzamide
CID 11795327
N-[5-(2-fluorophenyl)-1-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-4-iodobenzamide
CID 14208296
N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-iodobenzamide
CID 14208297
N-[5-(2-fluorophenyl)-1-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-3-iodobenzamide
CID 14208303
CID 71712019
CID 71712019
CID 73441909
CID 73441909
N-[2-(5-Phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-benzamide
CID 10883143
2-Fluoro-N-[2-(5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-benzamide
CID 11036499

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide?
The IUPAC name of (3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide (CID 132990616) is (3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide.
What is the SMILES notation for (3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide?
The canonical SMILES for (3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide is CC(=O)N1/C(=C\c2ccc(F)cc2)C(c2ccccc2)=Nc2ccccc2C1C(=O)NC(C)(C)C.
What is the InChIKey of (3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide?
The InChIKey is VIBGTUIFCASKPF-BWAHOGKJSA-N. The full InChI is InChI=1S/C29H28FN3O2/c1-19(34)33-25(18-20-14-16-22(30)17-15-20)26(21-10-6-5-7-11-21)31-24-13-9-8-12-23(24)27(33)28(35)32-29(2,3)4/h5-18,27H,1-4H3,(H,32,35)/b25-18-.
What are the key properties of (3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide?
(3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide has a molecular weight of 469.56 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-acetyl-N-tert-butyl-3-[(4-fluorophenyl)methylidene]-2-phenyl-5H-1,4-benzodiazepine-5-carboxamide is sourced from PubChem (CID 132990616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).