1-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid

C22H16FN3O3 — CID 46225192

IUPAC1-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESNc1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cn2)c1
InChIInChI=1S/C22H16FN3O3/c23-18-6-2-5-16-20(18)26(12-17(21(16)27)22(28)29)11-13-7-8-19(25-10-13)14-3-1-4-15(24)9-14/h1-10,12H,11,24H2,(H,28,29)
InChIKeyOOYFRKIQNWYUFH-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.53
Rot. Bonds4

About 1-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid

1-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 46225192) has the molecular formula C22H16FN3O3 and a molecular weight of 389.39 g/mol. Its IUPAC name is 1-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID46225192
Molecular FormulaC22H16FN3O3
Molecular Weight389.39 g/mol
Exact Mass389.12
IUPAC Name1-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESNc1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cn2)c1
InChIInChI=1S/C22H16FN3O3/c23-18-6-2-5-16-20(18)26(12-17(21(16)27)22(28)29)11-13-7-8-19(25-10-13)14-3-1-4-15(24)9-14/h1-10,12H,11,24H2,(H,28,29)
InChIKeyOOYFRKIQNWYUFH-UHFFFAOYSA-N
XLogP3.53
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (CID 46225192) is 1-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is Nc1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cn2)c1.
What is the InChIKey of 1-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is OOYFRKIQNWYUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3/c23-18-6-2-5-16-20(18)26(12-17(21(16)27)22(28)29)11-13-7-8-19(25-10-13)14-3-1-4-15(24)9-14/h1-10,12H,11,24H2,(H,28,29).
What are the key properties of 1-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
1-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 389.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46225192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).