N-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide

C22H22FN3O3 — CID 54679553

IUPACN-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide
SMILESCC(C)CCn1c(=O)c(C(=O)N/N=C/c2cccc(F)c2)c(O)c2ccccc21
InChIInChI=1S/C22H22FN3O3/c1-14(2)10-11-26-18-9-4-3-8-17(18)20(27)19(22(26)29)21(28)25-24-13-15-6-5-7-16(23)12-15/h3-9,12-14,27H,10-11H2,1-2H3,(H,25,28)/b24-13+
InChIKeyQUYKXWYESZVGPC-ZMOGYAJESA-N
MW395.43 g/mol
LogP3.66
Rot. Bonds6

About N-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide

N-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide (PubChem CID 54679553) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is N-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide
PubChem CID54679553
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC NameN-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide
SMILESCC(C)CCn1c(=O)c(C(=O)N/N=C/c2cccc(F)c2)c(O)c2ccccc21
InChIInChI=1S/C22H22FN3O3/c1-14(2)10-11-26-18-9-4-3-8-17(18)20(27)19(22(26)29)21(28)25-24-13-15-6-5-7-16(23)12-15/h3-9,12-14,27H,10-11H2,1-2H3,(H,25,28)/b24-13+
InChIKeyQUYKXWYESZVGPC-ZMOGYAJESA-N
XLogP3.66
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-propylquinoline-3-carboxamide
CID 54681792
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxamide
CID 54697988
N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 54707022
N-[(Z)-(3-chlorophenyl)methylideneamino]-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide
CID 54677792
4-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-1-propylquinoline-3-carboxamide
CID 136825000
N-[(Z)-(2-fluorophenyl)methylideneamino]-1-heptyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 98126432
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide
CID 54680225
4-hydroxy-2-oxo-1-propyl-N-[(Z)-pyridin-2-ylmethylideneamino]quinoline-3-carboxamide
CID 98171553
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-hexyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 135641524
1-butyl-4-hydroxy-2-oxo-N-[(Z)-pyridin-2-ylmethylideneamino]quinoline-3-carboxamide
CID 98171554
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 135632207
N-[(Z)-(3-fluorophenyl)methylideneamino]-1-hydroxynaphthalene-2-carboxamide
CID 6019016

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide?
The IUPAC name of N-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide (CID 54679553) is N-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide is CC(C)CCn1c(=O)c(C(=O)N/N=C/c2cccc(F)c2)c(O)c2ccccc21.
What is the InChIKey of N-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide?
The InChIKey is QUYKXWYESZVGPC-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-14(2)10-11-26-18-9-4-3-8-17(18)20(27)19(22(26)29)21(28)25-24-13-15-6-5-7-16(23)12-15/h3-9,12-14,27H,10-11H2,1-2H3,(H,25,28)/b24-13+.
What are the key properties of N-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide?
N-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide has a molecular weight of 395.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-fluorophenyl)methylideneamino]-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 54679553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).