8-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide

C27H33FN2O5S — CID 123457554

About 8-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide

8-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide (PubChem CID 123457554) has the molecular formula C27H33FN2O5S and a molecular weight of 516.64 g/mol. Its IUPAC name is 8-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: 8-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide
• PubChem CID: 123457554
• Molecular Formula: C27H33FN2O5S
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.21
• IUPAC Name: 8-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide
• SMILES: CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(N)=O)CCC3(CC2)OCCO3)cc1F
• InChI: InChI=1S/C27H33FN2O5S/c1-19-7-10-24(20-5-3-2-4-6-20)36(32,33)30(19)18-21-8-9-22(17-23(21)28)26(25(29)31)11-13-27(14-12-26)34-15-16-35-27/h2-6,8-9,17,19,24H,7,10-16,18H2,1H3,(H2,29,31)
• InChIKey: MHYGZOTXNPWVNS-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide?

The IUPAC name of 8-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide (CID 123457554) is 8-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for 8-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for 8-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(N)=O)CCC3(CC2)OCCO3)cc1F.

What is the InChIKey of 8-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide?

The InChIKey is MHYGZOTXNPWVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O5S/c1-19-7-10-24(20-5-3-2-4-6-20)36(32,33)30(19)18-21-8-9-22(17-23(21)28)26(25(29)31)11-13-27(14-12-26)34-15-16-35-27/h2-6,8-9,17,19,24H,7,10-16,18H2,1H3,(H2,29,31).

What are the key properties of 8-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide?

8-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide has a molecular weight of 516.64 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 123457554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).