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

C24H31FN2O3S — CID 118232504

IUPAC[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methanamine
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CN)CCOCC2)cc1F
InChIInChI=1S/C24H31FN2O3S/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,7,10-14,16-17,26H2,1H3/t18-,23+/m0/s1
InChIKeyLFFOXJNGVIUYJX-FDDCHVKYSA-N
MW446.59 g/mol
LogP3.89
Rot. Bonds5

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

[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methanamine (PubChem CID 118232504) has the molecular formula C24H31FN2O3S and a molecular weight of 446.59 g/mol. Its IUPAC name is [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methanamine
PubChem CID118232504
Molecular FormulaC24H31FN2O3S
Molecular Weight446.59 g/mol
Exact Mass446.20
IUPAC Name[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methanamine
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CN)CCOCC2)cc1F
InChIInChI=1S/C24H31FN2O3S/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,7,10-14,16-17,26H2,1H3/t18-,23+/m0/s1
InChIKeyLFFOXJNGVIUYJX-FDDCHVKYSA-N
XLogP3.89
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.89
H-Bond Donors ≤ 51
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]oxan-4-yl]methanamine?
The IUPAC name of [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methanamine (CID 118232504) is [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methanamine is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CN)CCOCC2)cc1F.
What is the InChIKey of [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methanamine?
The InChIKey is LFFOXJNGVIUYJX-FDDCHVKYSA-N. The full InChI is InChI=1S/C24H31FN2O3S/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,7,10-14,16-17,26H2,1H3/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]oxan-4-yl]methanamine?
[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methanamine has a molecular weight of 446.59 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 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]oxan-4-yl]methanamine is sourced from PubChem (CID 118232504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).