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

C23H18FN3O3 — CID 24967791

IUPAC8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCNc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cc2)cn1
InChIInChI=1S/C23H18FN3O3/c1-25-20-10-9-16(11-26-20)15-7-5-14(6-8-15)12-27-13-18(23(29)30)22(28)17-3-2-4-19(24)21(17)27/h2-11,13H,12H2,1H3,(H,25,26)(H,29,30)
InChIKeyBYGIHAUICYFPGC-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.99
Rot. Bonds5

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

8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 24967791) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is 8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID24967791
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Name8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCNc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cc2)cn1
InChIInChI=1S/C23H18FN3O3/c1-25-20-10-9-16(11-26-20)15-7-5-14(6-8-15)12-27-13-18(23(29)30)22(28)17-3-2-4-19(24)21(17)27/h2-11,13H,12H2,1H3,(H,25,26)(H,29,30)
InChIKeyBYGIHAUICYFPGC-UHFFFAOYSA-N
XLogP3.99
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 24967791) is 8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is CNc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cc2)cn1.
What is the InChIKey of 8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is BYGIHAUICYFPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3/c1-25-20-10-9-16(11-26-20)15-7-5-14(6-8-15)12-27-13-18(23(29)30)22(28)17-3-2-4-19(24)21(17)27/h2-11,13H,12H2,1H3,(H,25,26)(H,29,30).
What are the key properties of 8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 403.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24967791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).