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

C17H18FN3OS — CID 72889305

IUPAC6-fluoro-2-[[3-(4-methyl-1,3-thiazol-2-yl)propylamino]methyl]-1H-quinolin-4-one
SMILESCc1csc(CCCNCc2cc(=O)c3cc(F)ccc3[nH]2)n1
InChIInChI=1S/C17H18FN3OS/c1-11-10-23-17(20-11)3-2-6-19-9-13-8-16(22)14-7-12(18)4-5-15(14)21-13/h4-5,7-8,10,19H,2-3,6,9H2,1H3,(H,21,22)
InChIKeyHWQOQIALQACUAC-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.15
Rot. Bonds6

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

6-fluoro-2-[[3-(4-methyl-1,3-thiazol-2-yl)propylamino]methyl]-1H-quinolin-4-one (PubChem CID 72889305) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is 6-fluoro-2-[[3-(4-methyl-1,3-thiazol-2-yl)propylamino]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-[[3-(4-methyl-1,3-thiazol-2-yl)propylamino]methyl]-1H-quinolin-4-one
PubChem CID72889305
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name6-fluoro-2-[[3-(4-methyl-1,3-thiazol-2-yl)propylamino]methyl]-1H-quinolin-4-one
SMILESCc1csc(CCCNCc2cc(=O)c3cc(F)ccc3[nH]2)n1
InChIInChI=1S/C17H18FN3OS/c1-11-10-23-17(20-11)3-2-6-19-9-13-8-16(22)14-7-12(18)4-5-15(14)21-13/h4-5,7-8,10,19H,2-3,6,9H2,1H3,(H,21,22)
InChIKeyHWQOQIALQACUAC-UHFFFAOYSA-N
XLogP3.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methyl-1,3-thiazol-2-yl)propylamino]methyl]-1H-quinolin-4-one?
The IUPAC name of 6-fluoro-2-[[3-(4-methyl-1,3-thiazol-2-yl)propylamino]methyl]-1H-quinolin-4-one (CID 72889305) is 6-fluoro-2-[[3-(4-methyl-1,3-thiazol-2-yl)propylamino]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-fluoro-2-[[3-(4-methyl-1,3-thiazol-2-yl)propylamino]methyl]-1H-quinolin-4-one?
The canonical SMILES for 6-fluoro-2-[[3-(4-methyl-1,3-thiazol-2-yl)propylamino]methyl]-1H-quinolin-4-one is Cc1csc(CCCNCc2cc(=O)c3cc(F)ccc3[nH]2)n1.
What is the InChIKey of 6-fluoro-2-[[3-(4-methyl-1,3-thiazol-2-yl)propylamino]methyl]-1H-quinolin-4-one?
The InChIKey is HWQOQIALQACUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-11-10-23-17(20-11)3-2-6-19-9-13-8-16(22)14-7-12(18)4-5-15(14)21-13/h4-5,7-8,10,19H,2-3,6,9H2,1H3,(H,21,22).
What are the key properties of 6-fluoro-2-[[3-(4-methyl-1,3-thiazol-2-yl)propylamino]methyl]-1H-quinolin-4-one?
6-fluoro-2-[[3-(4-methyl-1,3-thiazol-2-yl)propylamino]methyl]-1H-quinolin-4-one has a molecular weight of 331.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[3-(4-methyl-1,3-thiazol-2-yl)propylamino]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 72889305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).