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

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 Name: 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
• Molecular Formula: C₂₅H₃₃FN₂O₃S
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.22
• IUPAC Name: 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]-N-methylmethanamine
• SMILES: CNCC1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
• InChI: 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
• InChIKey: XDCFAISQFMFNCA-YADARESESA-N
• XLogP: 4.15
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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).

Sources

• PubChem CID 118232638 — identifiers, structure, computed properties (public domain)

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