6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C17H13FN2O3 — CID 118706084

IUPAC6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESNc1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(F)cc1
InChIInChI=1S/C17H13FN2O3/c18-11-3-1-10(2-4-11)8-20-9-14(17(22)23)16(21)13-7-12(19)5-6-15(13)20/h1-7,9H,8,19H2,(H,22,23)
InChIKeyMJFABEQIQOQHDC-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.47
Rot. Bonds3

About 6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 118706084) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is 6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID118706084
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESNc1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(F)cc1
InChIInChI=1S/C17H13FN2O3/c18-11-3-1-10(2-4-11)8-20-9-14(17(22)23)16(21)13-7-12(19)5-6-15(13)20/h1-7,9H,8,19H2,(H,22,23)
InChIKeyMJFABEQIQOQHDC-UHFFFAOYSA-N
XLogP2.47
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
6-fluoro-4-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]quinoline-3-carboxylic acid
CID 56771912
1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium
CID 91865856
6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 71595933
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
6-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carbohydrazide
CID 97032790
2-[1-[[4-(aminomethyl)phenyl]methyl]-6-fluoro-4-oxoquinolin-3-yl]acetic acid
CID 174604292
6-chloro-1-[(4-fluorophenyl)methyl]-3-(pyridine-4-carbonyl)quinolin-4-one
CID 52998470
1-[2-(4-fluorophenyl)ethyl]-4-oxoquinoline-3-carboxylic acid
CID 171745595
ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate
CID 91936272
6-fluoro-1-(2-hydroxyethoxymethyl)-4-oxoquinoline-3-carboxylic acid
CID 15928670
1-benzyl-6-fluoroindole-3-carboxylic acid
CID 23073198

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 118706084) is 6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is Nc1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(F)cc1.
What is the InChIKey of 6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is MJFABEQIQOQHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c18-11-3-1-10(2-4-11)8-20-9-14(17(22)23)16(21)13-7-12(19)5-6-15(13)20/h1-7,9H,8,19H2,(H,22,23).
What are the key properties of 6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 312.30 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 118706084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).