1-[[5-(4-acetamidophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid

C24H18FN3O4 — CID 46225040

IUPAC1-[[5-(4-acetamidophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)cc1
InChIInChI=1S/C24H18FN3O4/c1-14(29)27-17-8-5-15(6-9-17)16-7-10-18(26-11-16)12-28-13-20(24(31)32)23(30)19-3-2-4-21(25)22(19)28/h2-11,13H,12H2,1H3,(H,27,29)(H,31,32)
InChIKeyCROBYKNRASMUMQ-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.91
Rot. Bonds5

About 1-[[5-(4-acetamidophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid

1-[[5-(4-acetamidophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 46225040) has the molecular formula C24H18FN3O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-[[5-(4-acetamidophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-acetamidophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID46225040
Molecular FormulaC24H18FN3O4
Molecular Weight431.42 g/mol
Exact Mass431.13
IUPAC Name1-[[5-(4-acetamidophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)cc1
InChIInChI=1S/C24H18FN3O4/c1-14(29)27-17-8-5-15(6-9-17)16-7-10-18(26-11-16)12-28-13-20(24(31)32)23(30)19-3-2-4-21(25)22(19)28/h2-11,13H,12H2,1H3,(H,27,29)(H,31,32)
InChIKeyCROBYKNRASMUMQ-UHFFFAOYSA-N
XLogP3.91
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-acetamidophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[5-(4-acetamidophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid (CID 46225040) is 1-[[5-(4-acetamidophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-acetamidophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[5-(4-acetamidophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is CC(=O)Nc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)cc1.
What is the InChIKey of 1-[[5-(4-acetamidophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is CROBYKNRASMUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4/c1-14(29)27-17-8-5-15(6-9-17)16-7-10-18(26-11-16)12-28-13-20(24(31)32)23(30)19-3-2-4-21(25)22(19)28/h2-11,13H,12H2,1H3,(H,27,29)(H,31,32).
What are the key properties of 1-[[5-(4-acetamidophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid?
1-[[5-(4-acetamidophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 431.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-acetamidophenyl)-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46225040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).