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

C25H33FN2O3S — CID 118232638

IUPAC1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylmethanamine
SMILESCNCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C25H33FN2O3S/c1-19-8-11-24(20-6-4-3-5-7-20)32(29,30)28(19)17-21-9-10-22(16-23(21)26)25(18-27-2)12-14-31-15-13-25/h3-7,9-10,16,19,24,27H,8,11-15,17-18H2,1-2H3/t19-,24+/m0/s1
InChIKeyXDCFAISQFMFNCA-YADARESESA-N
MW460.62 g/mol
LogP4.15
Rot. Bonds6

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

1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylmethanamine (PubChem CID 118232638) has the molecular formula C25H33FN2O3S and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylmethanamine
PubChem CID118232638
Molecular FormulaC25H33FN2O3S
Molecular Weight460.62 g/mol
Exact Mass460.22
IUPAC Name1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylmethanamine
SMILESCNCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C25H33FN2O3S/c1-19-8-11-24(20-6-4-3-5-7-20)32(29,30)28(19)17-21-9-10-22(16-23(21)26)25(18-27-2)12-14-31-15-13-25/h3-7,9-10,16,19,24,27H,8,11-15,17-18H2,1-2H3/t19-,24+/m0/s1
InChIKeyXDCFAISQFMFNCA-YADARESESA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylmethanamine (CID 118232638) is 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylmethanamine is CNCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1.
What is the InChIKey of 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylmethanamine?
The InChIKey is XDCFAISQFMFNCA-YADARESESA-N. The full InChI is InChI=1S/C25H33FN2O3S/c1-19-8-11-24(20-6-4-3-5-7-20)32(29,30)28(19)17-21-9-10-22(16-23(21)26)25(18-27-2)12-14-31-15-13-25/h3-7,9-10,16,19,24,27H,8,11-15,17-18H2,1-2H3/t19-,24+/m0/s1.
What are the key properties of 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylmethanamine?
1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylmethanamine has a molecular weight of 460.62 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylmethanamine is sourced from PubChem (CID 118232638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).