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

C26H33FN2O5S — CID 139528922

IUPAC[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl-methylcarbamic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CN(C)C(=O)O)CCOCC2)cc1F
InChIInChI=1S/C26H33FN2O5S/c1-19-8-11-24(20-6-4-3-5-7-20)35(32,33)29(19)17-21-9-10-22(16-23(21)27)26(12-14-34-15-13-26)18-28(2)25(30)31/h3-7,9-10,16,19,24H,8,11-15,17-18H2,1-2H3,(H,30,31)/t19-,24+/m0/s1
InChIKeyDEIXNZVROKLNJS-YADARESESA-N
MW504.62 g/mol
LogP4.54
Rot. Bonds6

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

[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl-methylcarbamic acid (PubChem CID 139528922) has the molecular formula C26H33FN2O5S and a molecular weight of 504.62 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]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl-methylcarbamic acid
PubChem CID139528922
Molecular FormulaC26H33FN2O5S
Molecular Weight504.62 g/mol
Exact Mass504.21
IUPAC Name[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl-methylcarbamic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CN(C)C(=O)O)CCOCC2)cc1F
InChIInChI=1S/C26H33FN2O5S/c1-19-8-11-24(20-6-4-3-5-7-20)35(32,33)29(19)17-21-9-10-22(16-23(21)27)26(12-14-34-15-13-26)18-28(2)25(30)31/h3-7,9-10,16,19,24H,8,11-15,17-18H2,1-2H3,(H,30,31)/t19-,24+/m0/s1
InChIKeyDEIXNZVROKLNJS-YADARESESA-N
XLogP4.54
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.54
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]methyl-methylcarbamic acid?
The IUPAC name of [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl-methylcarbamic acid (CID 139528922) is [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl-methylcarbamic acid.
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]methyl-methylcarbamic acid?
The canonical SMILES for [4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl-methylcarbamic acid is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(CN(C)C(=O)O)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]methyl-methylcarbamic acid?
The InChIKey is DEIXNZVROKLNJS-YADARESESA-N. The full InChI is InChI=1S/C26H33FN2O5S/c1-19-8-11-24(20-6-4-3-5-7-20)35(32,33)29(19)17-21-9-10-22(16-23(21)27)26(12-14-34-15-13-26)18-28(2)25(30)31/h3-7,9-10,16,19,24H,8,11-15,17-18H2,1-2H3,(H,30,31)/t19-,24+/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]methyl-methylcarbamic acid?
[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methyl-methylcarbamic acid has a molecular weight of 504.62 g/mol, XLogP of 4.54, 6 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]methyl-methylcarbamic acid is sourced from PubChem (CID 139528922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).