8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-1-oxa-8-azaspiro[4.5]decan-2-one

C27H33FN2O4S — CID 118222926

IUPAC8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-1-oxa-8-azaspiro[4.5]decan-2-one
SMILESCC1CC2(CCN(c3ccc(CN4[C@@H](C)CC[C@H](c5ccccc5)S4(=O)=O)c(F)c3)CC2)OC1=O
InChIInChI=1S/C27H33FN2O4S/c1-19-17-27(34-26(19)31)12-14-29(15-13-27)23-10-9-22(24(28)16-23)18-30-20(2)8-11-25(35(30,32)33)21-6-4-3-5-7-21/h3-7,9-10,16,19-20,25H,8,11-15,17-18H2,1-2H3/t19?,20-,25+/m0/s1
InChIKeyTVNJUGUIGUCMFZ-XGMIRAJKSA-N
MW500.64 g/mol
LogP4.80
Rot. Bonds4

About 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-1-oxa-8-azaspiro[4.5]decan-2-one

8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-1-oxa-8-azaspiro[4.5]decan-2-one (PubChem CID 118222926) has the molecular formula C27H33FN2O4S and a molecular weight of 500.64 g/mol. Its IUPAC name is 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-1-oxa-8-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-1-oxa-8-azaspiro[4.5]decan-2-one
PubChem CID118222926
Molecular FormulaC27H33FN2O4S
Molecular Weight500.64 g/mol
Exact Mass500.21
IUPAC Name8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-1-oxa-8-azaspiro[4.5]decan-2-one
SMILESCC1CC2(CCN(c3ccc(CN4[C@@H](C)CC[C@H](c5ccccc5)S4(=O)=O)c(F)c3)CC2)OC1=O
InChIInChI=1S/C27H33FN2O4S/c1-19-17-27(34-26(19)31)12-14-29(15-13-27)23-10-9-22(24(28)16-23)18-30-20(2)8-11-25(35(30,32)33)21-6-4-3-5-7-21/h3-7,9-10,16,19-20,25H,8,11-15,17-18H2,1-2H3/t19?,20-,25+/m0/s1
InChIKeyTVNJUGUIGUCMFZ-XGMIRAJKSA-N
XLogP4.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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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]-3-methyl-1-oxa-8-azaspiro[4.5]decan-2-one?
The IUPAC name of 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-1-oxa-8-azaspiro[4.5]decan-2-one (CID 118222926) is 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-1-oxa-8-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-1-oxa-8-azaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-1-oxa-8-azaspiro[4.5]decan-2-one is CC1CC2(CCN(c3ccc(CN4[C@@H](C)CC[C@H](c5ccccc5)S4(=O)=O)c(F)c3)CC2)OC1=O.
What is the InChIKey of 8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-1-oxa-8-azaspiro[4.5]decan-2-one?
The InChIKey is TVNJUGUIGUCMFZ-XGMIRAJKSA-N. The full InChI is InChI=1S/C27H33FN2O4S/c1-19-17-27(34-26(19)31)12-14-29(15-13-27)23-10-9-22(24(28)16-23)18-30-20(2)8-11-25(35(30,32)33)21-6-4-3-5-7-21/h3-7,9-10,16,19-20,25H,8,11-15,17-18H2,1-2H3/t19?,20-,25+/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]-3-methyl-1-oxa-8-azaspiro[4.5]decan-2-one?
8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methyl-1-oxa-8-azaspiro[4.5]decan-2-one has a molecular weight of 500.64 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 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]-3-methyl-1-oxa-8-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 118222926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).