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

C27H25FN4O3 — CID 24967789

IUPAC8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCN1CCN(c2ccc(-c3ccc(Cn4cc(C(=O)O)c(=O)c5cccc(F)c54)cc3)cn2)CC1
InChIInChI=1S/C27H25FN4O3/c1-30-11-13-31(14-12-30)24-10-9-20(15-29-24)19-7-5-18(6-8-19)16-32-17-22(27(34)35)26(33)21-3-2-4-23(28)25(21)32/h2-10,15,17H,11-14,16H2,1H3,(H,34,35)
InChIKeyFACALLKSBYJZBY-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.70
Rot. Bonds5

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

8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 24967789) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID24967789
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCN1CCN(c2ccc(-c3ccc(Cn4cc(C(=O)O)c(=O)c5cccc(F)c54)cc3)cn2)CC1
InChIInChI=1S/C27H25FN4O3/c1-30-11-13-31(14-12-30)24-10-9-20(15-29-24)19-7-5-18(6-8-19)16-32-17-22(27(34)35)26(33)21-3-2-4-23(28)25(21)32/h2-10,15,17H,11-14,16H2,1H3,(H,34,35)
InChIKeyFACALLKSBYJZBY-UHFFFAOYSA-N
XLogP3.70
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 24967789) is 8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is CN1CCN(c2ccc(-c3ccc(Cn4cc(C(=O)O)c(=O)c5cccc(F)c54)cc3)cn2)CC1.
What is the InChIKey of 8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is FACALLKSBYJZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-30-11-13-31(14-12-30)24-10-9-20(15-29-24)19-7-5-18(6-8-19)16-32-17-22(27(34)35)26(33)21-3-2-4-23(28)25(21)32/h2-10,15,17H,11-14,16H2,1H3,(H,34,35).
What are the key properties of 8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 472.52 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24967789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).