6-fluoro-2-[[3-(triazol-1-yl)propylamino]methyl]-1H-quinolin-4-one

C15H16FN5O — CID 72852461

IUPAC6-fluoro-2-[[3-(triazol-1-yl)propylamino]methyl]-1H-quinolin-4-one
SMILESO=c1cc(CNCCCn2ccnn2)[nH]c2ccc(F)cc12
InChIInChI=1S/C15H16FN5O/c16-11-2-3-14-13(8-11)15(22)9-12(19-14)10-17-4-1-6-21-7-5-18-20-21/h2-3,5,7-9,17H,1,4,6,10H2,(H,19,22)
InChIKeyALHOUHCNGRPVEB-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.44
Rot. Bonds6

About 6-fluoro-2-[[3-(triazol-1-yl)propylamino]methyl]-1H-quinolin-4-one

6-fluoro-2-[[3-(triazol-1-yl)propylamino]methyl]-1H-quinolin-4-one (PubChem CID 72852461) has the molecular formula C15H16FN5O and a molecular weight of 301.32 g/mol. Its IUPAC name is 6-fluoro-2-[[3-(triazol-1-yl)propylamino]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-[[3-(triazol-1-yl)propylamino]methyl]-1H-quinolin-4-one
PubChem CID72852461
Molecular FormulaC15H16FN5O
Molecular Weight301.32 g/mol
Exact Mass301.13
IUPAC Name6-fluoro-2-[[3-(triazol-1-yl)propylamino]methyl]-1H-quinolin-4-one
SMILESO=c1cc(CNCCCn2ccnn2)[nH]c2ccc(F)cc12
InChIInChI=1S/C15H16FN5O/c16-11-2-3-14-13(8-11)15(22)9-12(19-14)10-17-4-1-6-21-7-5-18-20-21/h2-3,5,7-9,17H,1,4,6,10H2,(H,19,22)
InChIKeyALHOUHCNGRPVEB-UHFFFAOYSA-N
XLogP1.44
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[3-(triazol-1-yl)propylamino]methyl]-1H-quinolin-4-one?
The IUPAC name of 6-fluoro-2-[[3-(triazol-1-yl)propylamino]methyl]-1H-quinolin-4-one (CID 72852461) is 6-fluoro-2-[[3-(triazol-1-yl)propylamino]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-fluoro-2-[[3-(triazol-1-yl)propylamino]methyl]-1H-quinolin-4-one?
The canonical SMILES for 6-fluoro-2-[[3-(triazol-1-yl)propylamino]methyl]-1H-quinolin-4-one is O=c1cc(CNCCCn2ccnn2)[nH]c2ccc(F)cc12.
What is the InChIKey of 6-fluoro-2-[[3-(triazol-1-yl)propylamino]methyl]-1H-quinolin-4-one?
The InChIKey is ALHOUHCNGRPVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O/c16-11-2-3-14-13(8-11)15(22)9-12(19-14)10-17-4-1-6-21-7-5-18-20-21/h2-3,5,7-9,17H,1,4,6,10H2,(H,19,22).
What are the key properties of 6-fluoro-2-[[3-(triazol-1-yl)propylamino]methyl]-1H-quinolin-4-one?
6-fluoro-2-[[3-(triazol-1-yl)propylamino]methyl]-1H-quinolin-4-one has a molecular weight of 301.32 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[3-(triazol-1-yl)propylamino]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 72852461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).