4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile

C24H27FN2O3S — CID 129114849

IUPAC4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C#N)CCOCC2)cc1F
InChIInChI=1S/C24H27FN2O3S/c1-18-7-10-23(19-5-3-2-4-6-19)31(28,29)27(18)16-20-8-9-21(15-22(20)25)24(17-26)11-13-30-14-12-24/h2-6,8-9,15,18,23H,7,10-14,16H2,1H3/t18-,23+/m0/s1
InChIKeyPLJIYLBEJHKJRR-FDDCHVKYSA-N
MW442.56 g/mol
LogP4.45
Rot. Bonds4

About 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile

4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile (PubChem CID 129114849) has the molecular formula C24H27FN2O3S and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
PubChem CID129114849
Molecular FormulaC24H27FN2O3S
Molecular Weight442.56 g/mol
Exact Mass442.17
IUPAC Name4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C#N)CCOCC2)cc1F
InChIInChI=1S/C24H27FN2O3S/c1-18-7-10-23(19-5-3-2-4-6-19)31(28,29)27(18)16-20-8-9-21(15-22(20)25)24(17-26)11-13-30-14-12-24/h2-6,8-9,15,18,23H,7,10-14,16H2,1H3/t18-,23+/m0/s1
InChIKeyPLJIYLBEJHKJRR-FDDCHVKYSA-N
XLogP4.45
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile (CID 129114849) is 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C#N)CCOCC2)cc1F.
What is the InChIKey of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile?
The InChIKey is PLJIYLBEJHKJRR-FDDCHVKYSA-N. The full InChI is InChI=1S/C24H27FN2O3S/c1-18-7-10-23(19-5-3-2-4-6-19)31(28,29)27(18)16-20-8-9-21(15-22(20)25)24(17-26)11-13-30-14-12-24/h2-6,8-9,15,18,23H,7,10-14,16H2,1H3/t18-,23+/m0/s1.
What are the key properties of 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile?
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile has a molecular weight of 442.56 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile is sourced from PubChem (CID 129114849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).