(5E)-N-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-5-hydroxyimino-2-(2-phenoxyethylamino)-7-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide

C30H29FN4O3 — CID 145391384

IUPAC(5E)-N-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-5-hydroxyimino-2-(2-phenoxyethylamino)-7-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide
SMILESC=C/C(F)=C\C=C\NC(=O)c1cc2c(nc1NCCOc1ccccc1)CC(c1ccccc1)C/C2=N\O
InChIInChI=1S/C30H29FN4O3/c1-2-23(31)12-9-15-33-30(36)26-20-25-27(18-22(19-28(25)35-37)21-10-5-3-6-11-21)34-29(26)32-16-17-38-24-13-7-4-8-14-24/h2-15,20,22,37H,1,16-19H2,(H,32,34)(H,33,36)/b15-9+,23-12+,35-28+
InChIKeyJJLQMBHXCIJRQX-IRYSUTHESA-N
MW512.59 g/mol
LogP5.76
Rot. Bonds10

About (5E)-N-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-5-hydroxyimino-2-(2-phenoxyethylamino)-7-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide

(5E)-N-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-5-hydroxyimino-2-(2-phenoxyethylamino)-7-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide (PubChem CID 145391384) has the molecular formula C30H29FN4O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is (5E)-N-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-5-hydroxyimino-2-(2-phenoxyethylamino)-7-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(5E)-N-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-5-hydroxyimino-2-(2-phenoxyethylamino)-7-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide
PubChem CID145391384
Molecular FormulaC30H29FN4O3
Molecular Weight512.59 g/mol
Exact Mass512.22
IUPAC Name(5E)-N-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-5-hydroxyimino-2-(2-phenoxyethylamino)-7-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide
SMILESC=C/C(F)=C\C=C\NC(=O)c1cc2c(nc1NCCOc1ccccc1)CC(c1ccccc1)C/C2=N\O
InChIInChI=1S/C30H29FN4O3/c1-2-23(31)12-9-15-33-30(36)26-20-25-27(18-22(19-28(25)35-37)21-10-5-3-6-11-21)34-29(26)32-16-17-38-24-13-7-4-8-14-24/h2-15,20,22,37H,1,16-19H2,(H,32,34)(H,33,36)/b15-9+,23-12+,35-28+
InChIKeyJJLQMBHXCIJRQX-IRYSUTHESA-N
XLogP5.76
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5E)-N-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-5-hydroxyimino-2-(2-phenoxyethylamino)-7-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide with MolForge

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Related Compounds

2-[(2-Methoxyphenyl)amino]-N-[3-(morpholin-4-YL)propyl]quinoline-4-carboxamide
CID 5308129
3-Methyl-7-[4-(2-morpholin-4-ylethoxy)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 66959179
2-[(2-methoxyphenyl)amino]-N-{3-[methyl(phenyl)amino]propyl}quinoline-4-carboxamide
CID 5189611
N-{3-[ethyl(3-methylphenyl)amino]propyl}-2-[(2-methoxyphenyl)amino]quinoline-4-carboxamide
CID 15990941
N-{3-[butyl(phenyl)amino]propyl}-2-[(2-methoxyphenyl)amino]quinoline-4-carboxamide
CID 15990961
3-Quinolinecarboxamide, 5,6,7,8-tetrahydro-2-((2-methoxyphenyl)amino)-
CID 3088202
2-[(4-Ethoxyphenyl)amino]-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide
CID 3429541
N-(4-ethoxyphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 16029300
3-{1,3,5,7-Tetramethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-D]pyrimidin-6-YL}-N-{2-[3-(trifluoromethyl)phenoxy]ethyl}propanamide
CID 20864082
2-(4-methoxyanilino)-N-(3-morpholinopropyl)-4-quinolinecarboxamide
CID 24793582
2-[4-(2-fluorophenyl)-1-piperazinyl]-6-(2-methoxyphenyl)-N-[2-(4-morpholinyl)ethyl]nicotinamide
CID 29149657
6-(2-methoxyphenyl)-N-methyl-2-morpholin-4-ylpyridine-3-carboxamide
CID 126475230

Frequently Asked Questions

What is the IUPAC name of (5E)-N-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-5-hydroxyimino-2-(2-phenoxyethylamino)-7-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide?
The IUPAC name of (5E)-N-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-5-hydroxyimino-2-(2-phenoxyethylamino)-7-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide (CID 145391384) is (5E)-N-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-5-hydroxyimino-2-(2-phenoxyethylamino)-7-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide.
What is the SMILES notation for (5E)-N-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-5-hydroxyimino-2-(2-phenoxyethylamino)-7-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide?
The canonical SMILES for (5E)-N-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-5-hydroxyimino-2-(2-phenoxyethylamino)-7-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide is C=C/C(F)=C\C=C\NC(=O)c1cc2c(nc1NCCOc1ccccc1)CC(c1ccccc1)C/C2=N\O.
What is the InChIKey of (5E)-N-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-5-hydroxyimino-2-(2-phenoxyethylamino)-7-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide?
The InChIKey is JJLQMBHXCIJRQX-IRYSUTHESA-N. The full InChI is InChI=1S/C30H29FN4O3/c1-2-23(31)12-9-15-33-30(36)26-20-25-27(18-22(19-28(25)35-37)21-10-5-3-6-11-21)34-29(26)32-16-17-38-24-13-7-4-8-14-24/h2-15,20,22,37H,1,16-19H2,(H,32,34)(H,33,36)/b15-9+,23-12+,35-28+.
What are the key properties of (5E)-N-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-5-hydroxyimino-2-(2-phenoxyethylamino)-7-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide?
(5E)-N-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-5-hydroxyimino-2-(2-phenoxyethylamino)-7-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 5.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-N-[(1E,3E)-4-fluorohexa-1,3,5-trienyl]-5-hydroxyimino-2-(2-phenoxyethylamino)-7-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide is sourced from PubChem (CID 145391384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).