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

C26H31FN2O6S — CID 144883431

IUPAC8-[3-fluoro-4-[[(3S,6R)-3-hydroxy-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide
SMILESNC(=O)C1(c2ccc(CN3[C@@H](O)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C26H31FN2O6S/c27-21-16-20(25(24(28)31)10-12-26(13-11-25)34-14-15-35-26)7-6-19(21)17-29-23(30)9-8-22(36(29,32)33)18-4-2-1-3-5-18/h1-7,16,22-23,30H,8-15,17H2,(H2,28,31)/t22-,23+/m1/s1
InChIKeyCMNHUFLUVUCLNT-PKTZIBPZSA-N
MW518.61 g/mol
LogP2.85
Rot. Bonds5

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

8-[3-fluoro-4-[[(3S,6R)-3-hydroxy-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide (PubChem CID 144883431) has the molecular formula C26H31FN2O6S and a molecular weight of 518.61 g/mol. Its IUPAC name is 8-[3-fluoro-4-[[(3S,6R)-3-hydroxy-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-hydroxy-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide
PubChem CID144883431
Molecular FormulaC26H31FN2O6S
Molecular Weight518.61 g/mol
Exact Mass518.19
IUPAC Name8-[3-fluoro-4-[[(3S,6R)-3-hydroxy-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide
SMILESNC(=O)C1(c2ccc(CN3[C@@H](O)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C26H31FN2O6S/c27-21-16-20(25(24(28)31)10-12-26(13-11-25)34-14-15-35-26)7-6-19(21)17-29-23(30)9-8-22(36(29,32)33)18-4-2-1-3-5-18/h1-7,16,22-23,30H,8-15,17H2,(H2,28,31)/t22-,23+/m1/s1
InChIKeyCMNHUFLUVUCLNT-PKTZIBPZSA-N
XLogP2.85
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[3-fluoro-4-[[(3S,6R)-3-hydroxy-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-hydroxy-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-hydroxy-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide (CID 144883431) is 8-[3-fluoro-4-[[(3S,6R)-3-hydroxy-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-hydroxy-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-hydroxy-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide is NC(=O)C1(c2ccc(CN3[C@@H](O)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-[3-fluoro-4-[[(3S,6R)-3-hydroxy-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide?
The InChIKey is CMNHUFLUVUCLNT-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H31FN2O6S/c27-21-16-20(25(24(28)31)10-12-26(13-11-25)34-14-15-35-26)7-6-19(21)17-29-23(30)9-8-22(36(29,32)33)18-4-2-1-3-5-18/h1-7,16,22-23,30H,8-15,17H2,(H2,28,31)/t22-,23+/m1/s1.
What are the key properties of 8-[3-fluoro-4-[[(3S,6R)-3-hydroxy-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide?
8-[3-fluoro-4-[[(3S,6R)-3-hydroxy-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide has a molecular weight of 518.61 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-fluoro-4-[[(3S,6R)-3-hydroxy-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 144883431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).