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

C16H16FN3OS — CID 72860161

IUPAC8-fluoro-2-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-1H-quinolin-4-one
SMILESCc1nc(C(C)NCc2cc(=O)c3cccc(F)c3[nH]2)cs1
InChIInChI=1S/C16H16FN3OS/c1-9(14-8-22-10(2)19-14)18-7-11-6-15(21)12-4-3-5-13(17)16(12)20-11/h3-6,8-9,18H,7H2,1-2H3,(H,20,21)
InChIKeyYMWSKWAJDPHQKX-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.28
Rot. Bonds4

About 8-fluoro-2-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-1H-quinolin-4-one

8-fluoro-2-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-1H-quinolin-4-one (PubChem CID 72860161) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is 8-fluoro-2-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-fluoro-2-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-1H-quinolin-4-one
PubChem CID72860161
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name8-fluoro-2-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-1H-quinolin-4-one
SMILESCc1nc(C(C)NCc2cc(=O)c3cccc(F)c3[nH]2)cs1
InChIInChI=1S/C16H16FN3OS/c1-9(14-8-22-10(2)19-14)18-7-11-6-15(21)12-4-3-5-13(17)16(12)20-11/h3-6,8-9,18H,7H2,1-2H3,(H,20,21)
InChIKeyYMWSKWAJDPHQKX-UHFFFAOYSA-N
XLogP3.28
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-1H-quinolin-4-one?
The IUPAC name of 8-fluoro-2-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-1H-quinolin-4-one (CID 72860161) is 8-fluoro-2-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 8-fluoro-2-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-1H-quinolin-4-one?
The canonical SMILES for 8-fluoro-2-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-1H-quinolin-4-one is Cc1nc(C(C)NCc2cc(=O)c3cccc(F)c3[nH]2)cs1.
What is the InChIKey of 8-fluoro-2-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-1H-quinolin-4-one?
The InChIKey is YMWSKWAJDPHQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3OS/c1-9(14-8-22-10(2)19-14)18-7-11-6-15(21)12-4-3-5-13(17)16(12)20-11/h3-6,8-9,18H,7H2,1-2H3,(H,20,21).
What are the key properties of 8-fluoro-2-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-1H-quinolin-4-one?
8-fluoro-2-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-1H-quinolin-4-one has a molecular weight of 317.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 72860161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).