1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid

C24H18F2N4O4 — CID 71548630

IUPAC1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(/C=N/Nc2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(N)cc2F)cc1
InChIInChI=1S/C24H18F2N4O4/c1-34-15-5-2-13(3-6-15)11-28-29-20-10-22-16(9-18(20)25)23(31)17(24(32)33)12-30(22)21-7-4-14(27)8-19(21)26/h2-12,29H,27H2,1H3,(H,32,33)/b28-11+
InChIKeyJALXVQANAVFRSL-IPBVOBEMSA-N
MW464.43 g/mol
LogP4.00
Rot. Bonds6

About 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid

1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 71548630) has the molecular formula C24H18F2N4O4 and a molecular weight of 464.43 g/mol. Its IUPAC name is 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID71548630
Molecular FormulaC24H18F2N4O4
Molecular Weight464.43 g/mol
Exact Mass464.13
IUPAC Name1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1ccc(/C=N/Nc2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(N)cc2F)cc1
InChIInChI=1S/C24H18F2N4O4/c1-34-15-5-2-13(3-6-15)11-28-29-20-10-22-16(9-18(20)25)23(31)17(24(32)33)12-30(22)21-7-4-14(27)8-19(21)26/h2-12,29H,27H2,1H3,(H,32,33)/b28-11+
InChIKeyJALXVQANAVFRSL-IPBVOBEMSA-N
XLogP4.00
TPSA118.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 5270917
6-fluoro-1-(4-fluorophenyl)-7-[3-[(4-methoxyphenyl)methylideneamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14230019
1-(4-amino-2-fluorophenyl)-6-fluoro-7-[[4-(hydroxymethyl)phenyl]methyldiazenyl]-4-oxoquinoline-3-carboxylic acid
CID 123575381
6-fluoro-1-(4-methoxyphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 10715814
6,7-difluoro-1-(2-fluoro-4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 70457288
1-(2,4-difluorophenyl)-6-fluoro-7-methyl-4-oxoquinoline-3-carboxylic acid
CID 5061933
1-ethyl-6-fluoro-N-[(E)-(4-hydroxyphenyl)methylideneamino]-7-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxamide
CID 135722709
6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 70388110
7-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 3113821
6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 15712690
2-hydroxy-5-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 50885253
1-(5-amino-2-fluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10893526

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid (CID 71548630) is 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid is COc1ccc(/C=N/Nc2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(N)cc2F)cc1.
What is the InChIKey of 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is JALXVQANAVFRSL-IPBVOBEMSA-N. The full InChI is InChI=1S/C24H18F2N4O4/c1-34-15-5-2-13(3-6-15)11-28-29-20-10-22-16(9-18(20)25)23(31)17(24(32)33)12-30(22)21-7-4-14(27)8-19(21)26/h2-12,29H,27H2,1H3,(H,32,33)/b28-11+.
What are the key properties of 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid?
1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 464.43 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-fluorophenyl)-6-fluoro-7-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 71548630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).