6-fluoro-2-[[[(2S)-1-(1,3-thiazol-5-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one

C16H16FN3OS — CID 97136603

IUPAC6-fluoro-2-[[[(2S)-1-(1,3-thiazol-5-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one
SMILESC[C@@H](Cc1cncs1)NCc1cc(=O)c2cc(F)ccc2[nH]1
InChIInChI=1S/C16H16FN3OS/c1-10(4-13-8-18-9-22-13)19-7-12-6-16(21)14-5-11(17)2-3-15(14)20-12/h2-3,5-6,8-10,19H,4,7H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyRBZCNSQNMUFZLJ-JTQLQIEISA-N
MW317.39 g/mol
LogP2.84
Rot. Bonds5

About 6-fluoro-2-[[[(2S)-1-(1,3-thiazol-5-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one

6-fluoro-2-[[[(2S)-1-(1,3-thiazol-5-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one (PubChem CID 97136603) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is 6-fluoro-2-[[[(2S)-1-(1,3-thiazol-5-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-[[[(2S)-1-(1,3-thiazol-5-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one
PubChem CID97136603
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name6-fluoro-2-[[[(2S)-1-(1,3-thiazol-5-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one
SMILESC[C@@H](Cc1cncs1)NCc1cc(=O)c2cc(F)ccc2[nH]1
InChIInChI=1S/C16H16FN3OS/c1-10(4-13-8-18-9-22-13)19-7-12-6-16(21)14-5-11(17)2-3-15(14)20-12/h2-3,5-6,8-10,19H,4,7H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyRBZCNSQNMUFZLJ-JTQLQIEISA-N
XLogP2.84
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[[(2S)-1-(1,3-thiazol-5-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one?
The IUPAC name of 6-fluoro-2-[[[(2S)-1-(1,3-thiazol-5-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one (CID 97136603) is 6-fluoro-2-[[[(2S)-1-(1,3-thiazol-5-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-fluoro-2-[[[(2S)-1-(1,3-thiazol-5-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one?
The canonical SMILES for 6-fluoro-2-[[[(2S)-1-(1,3-thiazol-5-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one is C[C@@H](Cc1cncs1)NCc1cc(=O)c2cc(F)ccc2[nH]1.
What is the InChIKey of 6-fluoro-2-[[[(2S)-1-(1,3-thiazol-5-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one?
The InChIKey is RBZCNSQNMUFZLJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16FN3OS/c1-10(4-13-8-18-9-22-13)19-7-12-6-16(21)14-5-11(17)2-3-15(14)20-12/h2-3,5-6,8-10,19H,4,7H2,1H3,(H,20,21)/t10-/m0/s1.
What are the key properties of 6-fluoro-2-[[[(2S)-1-(1,3-thiazol-5-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one?
6-fluoro-2-[[[(2S)-1-(1,3-thiazol-5-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one has a molecular weight of 317.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[[(2S)-1-(1,3-thiazol-5-yl)propan-2-yl]amino]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 97136603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).