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

C27H33FN2O5S — CID 118225390

IUPAC8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(N)=O)CCC3(CC2)OCCO3)cc1F
InChIInChI=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)/t19-,24+/m0/s1
InChIKeyMHYGZOTXNPWVNS-YADARESESA-N
MW516.64 g/mol
LogP3.92
Rot. Bonds5

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

8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide (PubChem CID 118225390) has the molecular formula C27H33FN2O5S and a molecular weight of 516.64 g/mol. Its IUPAC name is 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide
PubChem CID118225390
Molecular FormulaC27H33FN2O5S
Molecular Weight516.64 g/mol
Exact Mass516.21
IUPAC Name8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(N)=O)CCC3(CC2)OCCO3)cc1F
InChIInChI=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)/t19-,24+/m0/s1
InChIKeyMHYGZOTXNPWVNS-YADARESESA-N
XLogP3.92
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-4-[[(3S,6R)-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-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide (CID 118225390) is 8-[3-fluoro-4-[[(3S,6R)-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-[[(3S,6R)-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-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(N)=O)CCC3(CC2)OCCO3)cc1F.
What is the InChIKey of 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide?
The InChIKey is MHYGZOTXNPWVNS-YADARESESA-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)/t19-,24+/m0/s1.
What are the key properties of 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide?
8-[3-fluoro-4-[[(3S,6R)-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-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 118225390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).