6-fluoro-2-methyl-N-[(E)-2-(2,3,4-trihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide

C19H16FN3O4 — CID 12004074

IUPAC6-fluoro-2-methyl-N-[(E)-2-(2,3,4-trihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide
SMILESCc1cc(C(=O)N/N=C/Cc2ccc(O)c(O)c2O)c2cc(F)ccc2n1
InChIInChI=1S/C19H16FN3O4/c1-10-8-14(13-9-12(20)3-4-15(13)22-10)19(27)23-21-7-6-11-2-5-16(24)18(26)17(11)25/h2-5,7-9,24-26H,6H2,1H3,(H,23,27)/b21-7+
InChIKeyYADJPAZAYDWJKL-QPSGOUHRSA-N
MW369.35 g/mol
LogP2.76
Rot. Bonds4

About 6-fluoro-2-methyl-N-[(E)-2-(2,3,4-trihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide

6-fluoro-2-methyl-N-[(E)-2-(2,3,4-trihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide (PubChem CID 12004074) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is 6-fluoro-2-methyl-N-[(E)-2-(2,3,4-trihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-2-methyl-N-[(E)-2-(2,3,4-trihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide
PubChem CID12004074
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name6-fluoro-2-methyl-N-[(E)-2-(2,3,4-trihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide
SMILESCc1cc(C(=O)N/N=C/Cc2ccc(O)c(O)c2O)c2cc(F)ccc2n1
InChIInChI=1S/C19H16FN3O4/c1-10-8-14(13-9-12(20)3-4-15(13)22-10)19(27)23-21-7-6-11-2-5-16(24)18(26)17(11)25/h2-5,7-9,24-26H,6H2,1H3,(H,23,27)/b21-7+
InChIKeyYADJPAZAYDWJKL-QPSGOUHRSA-N
XLogP2.76
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-N-[(E)-2-(2,3,4-trihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide?
The IUPAC name of 6-fluoro-2-methyl-N-[(E)-2-(2,3,4-trihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide (CID 12004074) is 6-fluoro-2-methyl-N-[(E)-2-(2,3,4-trihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 6-fluoro-2-methyl-N-[(E)-2-(2,3,4-trihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 6-fluoro-2-methyl-N-[(E)-2-(2,3,4-trihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide is Cc1cc(C(=O)N/N=C/Cc2ccc(O)c(O)c2O)c2cc(F)ccc2n1.
What is the InChIKey of 6-fluoro-2-methyl-N-[(E)-2-(2,3,4-trihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide?
The InChIKey is YADJPAZAYDWJKL-QPSGOUHRSA-N. The full InChI is InChI=1S/C19H16FN3O4/c1-10-8-14(13-9-12(20)3-4-15(13)22-10)19(27)23-21-7-6-11-2-5-16(24)18(26)17(11)25/h2-5,7-9,24-26H,6H2,1H3,(H,23,27)/b21-7+.
What are the key properties of 6-fluoro-2-methyl-N-[(E)-2-(2,3,4-trihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide?
6-fluoro-2-methyl-N-[(E)-2-(2,3,4-trihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide has a molecular weight of 369.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-N-[(E)-2-(2,3,4-trihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 12004074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).