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

C23H15FN4O3 — CID 46233062

IUPAC1-[[4-(benzotriazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-n3nnc4ccccc43)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C23H15FN4O3/c24-17-4-3-7-20-21(17)22(29)16(23(30)31)13-27(20)12-14-8-10-15(11-9-14)28-19-6-2-1-5-18(19)25-26-28/h1-11,13H,12H2,(H,30,31)
InChIKeyUNFOCNBDXUKOMK-UHFFFAOYSA-N
MW414.40 g/mol
LogP3.62
Rot. Bonds4

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

1-[[4-(benzotriazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 46233062) has the molecular formula C23H15FN4O3 and a molecular weight of 414.40 g/mol. Its IUPAC name is 1-[[4-(benzotriazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(benzotriazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID46233062
Molecular FormulaC23H15FN4O3
Molecular Weight414.40 g/mol
Exact Mass414.11
IUPAC Name1-[[4-(benzotriazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(-n3nnc4ccccc43)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C23H15FN4O3/c24-17-4-3-7-20-21(17)22(29)16(23(30)31)13-27(20)12-14-8-10-15(11-9-14)28-19-6-2-1-5-18(19)25-26-28/h1-11,13H,12H2,(H,30,31)
InChIKeyUNFOCNBDXUKOMK-UHFFFAOYSA-N
XLogP3.62
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzotriazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[4-(benzotriazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid (CID 46233062) is 1-[[4-(benzotriazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(benzotriazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[4-(benzotriazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(-n3nnc4ccccc43)cc2)c2cccc(F)c2c1=O.
What is the InChIKey of 1-[[4-(benzotriazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is UNFOCNBDXUKOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN4O3/c24-17-4-3-7-20-21(17)22(29)16(23(30)31)13-27(20)12-14-8-10-15(11-9-14)28-19-6-2-1-5-18(19)25-26-28/h1-11,13H,12H2,(H,30,31).
What are the key properties of 1-[[4-(benzotriazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid?
1-[[4-(benzotriazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 414.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzotriazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46233062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).