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

C26H33FN2O3S — CID 118223038

IUPAC(3S,6R)-2-[[2-fluoro-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCC3(CCCO3)CC2)cc1F
InChIInChI=1S/C26H33FN2O3S/c1-20-8-11-25(21-6-3-2-4-7-21)33(30,31)29(20)19-22-9-10-23(18-24(22)27)28-15-13-26(14-16-28)12-5-17-32-26/h2-4,6-7,9-10,18,20,25H,5,8,11-17,19H2,1H3/t20-,25+/m0/s1
InChIKeyIRSHPDOTQQMVIG-NBGIEHNGSA-N
MW472.63 g/mol
LogP5.03
Rot. Bonds4

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

(3S,6R)-2-[[2-fluoro-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 118223038) has the molecular formula C26H33FN2O3S and a molecular weight of 472.63 g/mol. Its IUPAC name is (3S,6R)-2-[[2-fluoro-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[[2-fluoro-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID118223038
Molecular FormulaC26H33FN2O3S
Molecular Weight472.63 g/mol
Exact Mass472.22
IUPAC Name(3S,6R)-2-[[2-fluoro-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCC3(CCCO3)CC2)cc1F
InChIInChI=1S/C26H33FN2O3S/c1-20-8-11-25(21-6-3-2-4-7-21)33(30,31)29(20)19-22-9-10-23(18-24(22)27)28-15-13-26(14-16-28)12-5-17-32-26/h2-4,6-7,9-10,18,20,25H,5,8,11-17,19H2,1H3/t20-,25+/m0/s1
InChIKeyIRSHPDOTQQMVIG-NBGIEHNGSA-N
XLogP5.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3S,6R)-2-[[2-fluoro-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[[2-fluoro-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 118223038) is (3S,6R)-2-[[2-fluoro-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for (3S,6R)-2-[[2-fluoro-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-2-[[2-fluoro-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCC3(CCCO3)CC2)cc1F.
What is the InChIKey of (3S,6R)-2-[[2-fluoro-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is IRSHPDOTQQMVIG-NBGIEHNGSA-N. The full InChI is InChI=1S/C26H33FN2O3S/c1-20-8-11-25(21-6-3-2-4-7-21)33(30,31)29(20)19-22-9-10-23(18-24(22)27)28-15-13-26(14-16-28)12-5-17-32-26/h2-4,6-7,9-10,18,20,25H,5,8,11-17,19H2,1H3/t20-,25+/m0/s1.
What are the key properties of (3S,6R)-2-[[2-fluoro-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
(3S,6R)-2-[[2-fluoro-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 472.63 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[2-fluoro-4-(1-oxa-8-azaspiro[4.5]decan-8-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 118223038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).