7-fluoro-6-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

C14H17F2N3OS — CID 68890311

IUPAC7-fluoro-6-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C1CSc2cc(F)c(CN[C@@H]3CCCC[C@@H]3F)nc2N1
InChIInChI=1S/C14H17F2N3OS/c15-8-3-1-2-4-10(8)17-6-11-9(16)5-12-14(18-11)19-13(20)7-21-12/h5,8,10,17H,1-4,6-7H2,(H,18,19,20)/t8-,10+/m0/s1
InChIKeyGTYAMQDPOVGHII-WCBMZHEXSA-N
MW313.37 g/mol
LogP2.64
Rot. Bonds3

About 7-fluoro-6-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

7-fluoro-6-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 68890311) has the molecular formula C14H17F2N3OS and a molecular weight of 313.37 g/mol. Its IUPAC name is 7-fluoro-6-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
PubChem CID68890311
Molecular FormulaC14H17F2N3OS
Molecular Weight313.37 g/mol
Exact Mass313.11
IUPAC Name7-fluoro-6-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
SMILESO=C1CSc2cc(F)c(CN[C@@H]3CCCC[C@@H]3F)nc2N1
InChIInChI=1S/C14H17F2N3OS/c15-8-3-1-2-4-10(8)17-6-11-9(16)5-12-14(18-11)19-13(20)7-21-12/h5,8,10,17H,1-4,6-7H2,(H,18,19,20)/t8-,10+/m0/s1
InChIKeyGTYAMQDPOVGHII-WCBMZHEXSA-N
XLogP2.64
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The IUPAC name of 7-fluoro-6-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (CID 68890311) is 7-fluoro-6-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.
What is the SMILES notation for 7-fluoro-6-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The canonical SMILES for 7-fluoro-6-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is O=C1CSc2cc(F)c(CN[C@@H]3CCCC[C@@H]3F)nc2N1.
What is the InChIKey of 7-fluoro-6-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
The InChIKey is GTYAMQDPOVGHII-WCBMZHEXSA-N. The full InChI is InChI=1S/C14H17F2N3OS/c15-8-3-1-2-4-10(8)17-6-11-9(16)5-12-14(18-11)19-13(20)7-21-12/h5,8,10,17H,1-4,6-7H2,(H,18,19,20)/t8-,10+/m0/s1.
What are the key properties of 7-fluoro-6-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?
7-fluoro-6-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 313.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[[[(1R,2S)-2-fluorocyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 68890311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).