3-[[(1E,3Z)-1,4-diamino-4-(4-fluorophenyl)buta-1,3-dienyl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;ethane

C27H28FN5O — CID 142553162

IUPAC3-[[(1E,3Z)-1,4-diamino-4-(4-fluorophenyl)buta-1,3-dienyl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;ethane
SMILESCC.N/C(=C\C=C(/N)NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)cc1
InChIInChI=1S/C25H22FN5O.C2H6/c26-18-12-10-16(11-13-18)20(27)14-15-22(28)30-24-25(32)29-21-9-5-4-8-19(21)23(31-24)17-6-2-1-3-7-17;1-2/h1-15,24,30H,27-28H2,(H,29,32);1-2H3/b20-14-,22-15+;
InChIKeyAKHONDISQBVEGF-GRBGYLQUSA-N
MW457.55 g/mol
LogP4.36
Rot. Bonds5

About 3-[[(1E,3Z)-1,4-diamino-4-(4-fluorophenyl)buta-1,3-dienyl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;ethane

3-[[(1E,3Z)-1,4-diamino-4-(4-fluorophenyl)buta-1,3-dienyl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;ethane (PubChem CID 142553162) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-[[(1E,3Z)-1,4-diamino-4-(4-fluorophenyl)buta-1,3-dienyl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;ethane.

Molecular Properties

Compound Name3-[[(1E,3Z)-1,4-diamino-4-(4-fluorophenyl)buta-1,3-dienyl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;ethane
PubChem CID142553162
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name3-[[(1E,3Z)-1,4-diamino-4-(4-fluorophenyl)buta-1,3-dienyl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;ethane
SMILESCC.N/C(=C\C=C(/N)NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)cc1
InChIInChI=1S/C25H22FN5O.C2H6/c26-18-12-10-16(11-13-18)20(27)14-15-22(28)30-24-25(32)29-21-9-5-4-8-19(21)23(31-24)17-6-2-1-3-7-17;1-2/h1-15,24,30H,27-28H2,(H,29,32);1-2H3/b20-14-,22-15+;
InChIKeyAKHONDISQBVEGF-GRBGYLQUSA-N
XLogP4.36
TPSA105.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[[(1E,3Z)-1,4-diamino-4-(4-fluorophenyl)buta-1,3-dienyl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzohydrazide
CID 142743863
2-amino-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenylacetamide
CID 66755771
3,4-dichloro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 67868995
N-[5-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-methoxybenzamide
CID 11524210
2-hydroxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 5279184
benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
CID 22354565
(3R)-3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461408
(2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide
CID 142005631
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1,2-oxazole-5-carboxamide
CID 10043226
3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrobromide
CID 18917698
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)naphthalene-1-carboxamide
CID 14208215
benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082288

Frequently Asked Questions

What is the IUPAC name of 3-[[(1E,3Z)-1,4-diamino-4-(4-fluorophenyl)buta-1,3-dienyl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;ethane?
The IUPAC name of 3-[[(1E,3Z)-1,4-diamino-4-(4-fluorophenyl)buta-1,3-dienyl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;ethane (CID 142553162) is 3-[[(1E,3Z)-1,4-diamino-4-(4-fluorophenyl)buta-1,3-dienyl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;ethane.
What is the SMILES notation for 3-[[(1E,3Z)-1,4-diamino-4-(4-fluorophenyl)buta-1,3-dienyl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;ethane?
The canonical SMILES for 3-[[(1E,3Z)-1,4-diamino-4-(4-fluorophenyl)buta-1,3-dienyl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;ethane is CC.N/C(=C\C=C(/N)NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)cc1.
What is the InChIKey of 3-[[(1E,3Z)-1,4-diamino-4-(4-fluorophenyl)buta-1,3-dienyl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;ethane?
The InChIKey is AKHONDISQBVEGF-GRBGYLQUSA-N. The full InChI is InChI=1S/C25H22FN5O.C2H6/c26-18-12-10-16(11-13-18)20(27)14-15-22(28)30-24-25(32)29-21-9-5-4-8-19(21)23(31-24)17-6-2-1-3-7-17;1-2/h1-15,24,30H,27-28H2,(H,29,32);1-2H3/b20-14-,22-15+;.
What are the key properties of 3-[[(1E,3Z)-1,4-diamino-4-(4-fluorophenyl)buta-1,3-dienyl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;ethane?
3-[[(1E,3Z)-1,4-diamino-4-(4-fluorophenyl)buta-1,3-dienyl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;ethane has a molecular weight of 457.55 g/mol, XLogP of 4.36, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1E,3Z)-1,4-diamino-4-(4-fluorophenyl)buta-1,3-dienyl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;ethane is sourced from PubChem (CID 142553162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).