N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide

C17H12FN3O4 — CID 137225050

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1)c1c[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C17H12FN3O4/c18-12-3-1-2-10-15(12)19-8-11(16(10)24)17(25)21-20-7-9-4-5-13(22)14(23)6-9/h1-8,22-23H,(H,19,24)(H,21,25)/b20-7+
InChIKeyFNVAHPGKFDVVOO-IFRROFPPSA-N
MW341.30 g/mol
LogP1.84
Rot. Bonds3

About N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 137225050) has the molecular formula C17H12FN3O4 and a molecular weight of 341.30 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
PubChem CID137225050
Molecular FormulaC17H12FN3O4
Molecular Weight341.30 g/mol
Exact Mass341.08
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1)c1c[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C17H12FN3O4/c18-12-3-1-2-10-15(12)19-8-11(16(10)24)17(25)21-20-7-9-4-5-13(22)14(23)6-9/h1-8,22-23H,(H,19,24)(H,21,25)/b20-7+
InChIKeyFNVAHPGKFDVVOO-IFRROFPPSA-N
XLogP1.84
TPSA114.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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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Related Compounds

N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-1H-quinoline-3-carboxamide
CID 156015219
6-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-1H-quinoline-3-carboxamide
CID 156016975
8-fluoro-N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-oxo-1H-quinoline-3-carboxamide
CID 136094794
8-fluoro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-1H-quinoline-3-carboxamide
CID 136094795
8-fluoro-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-1H-quinoline-3-carboxamide
CID 137224959
N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
CID 137225017
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
CID 137225018
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
CID 137225049
1-ethyl-6-fluoro-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 156010723
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 57396339
8-fluoro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-1H-quinoline-3-carboxamide
CID 127048343
8-fluoro-N-[(E)-(3-methoxyphenyl)methylideneamino]-4-oxo-1H-quinoline-3-carboxamide
CID 127048694

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide (CID 137225050) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide is O=C(N/N=C/c1ccc(O)c(O)c1)c1c[nH]c2c(F)cccc2c1=O.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is FNVAHPGKFDVVOO-IFRROFPPSA-N. The full InChI is InChI=1S/C17H12FN3O4/c18-12-3-1-2-10-15(12)19-8-11(16(10)24)17(25)21-20-7-9-4-5-13(22)14(23)6-9/h1-8,22-23H,(H,19,24)(H,21,25)/b20-7+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 341.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 137225050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).