5-fluoro-1-[[4-(3-methylindazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

C25H18FN3O3 — CID 46233033

IUPAC5-fluoro-1-[[4-(3-methylindazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCc1nn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)cc2)c2ccccc12
InChIInChI=1S/C25H18FN3O3/c1-15-18-5-2-3-7-21(18)29(27-15)17-11-9-16(10-12-17)13-28-14-19(25(31)32)24(30)23-20(26)6-4-8-22(23)28/h2-12,14H,13H2,1H3,(H,31,32)
InChIKeyDAOXPFFBTLHWDG-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.53
Rot. Bonds4

About 5-fluoro-1-[[4-(3-methylindazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

5-fluoro-1-[[4-(3-methylindazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 46233033) has the molecular formula C25H18FN3O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is 5-fluoro-1-[[4-(3-methylindazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-[[4-(3-methylindazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID46233033
Molecular FormulaC25H18FN3O3
Molecular Weight427.44 g/mol
Exact Mass427.13
IUPAC Name5-fluoro-1-[[4-(3-methylindazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCc1nn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)cc2)c2ccccc12
InChIInChI=1S/C25H18FN3O3/c1-15-18-5-2-3-7-21(18)29(27-15)17-11-9-16(10-12-17)13-28-14-19(25(31)32)24(30)23-20(26)6-4-8-22(23)28/h2-12,14H,13H2,1H3,(H,31,32)
InChIKeyDAOXPFFBTLHWDG-UHFFFAOYSA-N
XLogP4.53
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[[4-(3-methylindazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-fluoro-1-[[4-(3-methylindazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 46233033) is 5-fluoro-1-[[4-(3-methylindazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-[[4-(3-methylindazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-fluoro-1-[[4-(3-methylindazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is Cc1nn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)cc2)c2ccccc12.
What is the InChIKey of 5-fluoro-1-[[4-(3-methylindazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DAOXPFFBTLHWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3/c1-15-18-5-2-3-7-21(18)29(27-15)17-11-9-16(10-12-17)13-28-14-19(25(31)32)24(30)23-20(26)6-4-8-22(23)28/h2-12,14H,13H2,1H3,(H,31,32).
What are the key properties of 5-fluoro-1-[[4-(3-methylindazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
5-fluoro-1-[[4-(3-methylindazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 427.44 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[[4-(3-methylindazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46233033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).