(4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C24H30F3N3O6S — CID 163544100

IUPAC(4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC4(CC3)C[C@@H](CS(=O)(=O)c3cccc(C(F)(F)F)c3)CO4)C[C@H]2N1
InChIInChI=1S/C24H30F3N3O6S/c25-24(26,27)17-2-1-3-18(10-17)37(33,34)15-16-11-23(36-13-16)5-8-29(9-6-23)22(32)30-7-4-20-19(12-30)28-21(31)14-35-20/h1-3,10,16,19-20H,4-9,11-15H2,(H,28,31)/t16-,19-,20+/m1/s1
InChIKeyFDNPRCNWOQDCJT-AHRSYUTCSA-N
MW545.58 g/mol
LogP2.06
Rot. Bonds3

About (4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 163544100) has the molecular formula C24H30F3N3O6S and a molecular weight of 545.58 g/mol. Its IUPAC name is (4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID163544100
Molecular FormulaC24H30F3N3O6S
Molecular Weight545.58 g/mol
Exact Mass545.18
IUPAC Name(4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC4(CC3)C[C@@H](CS(=O)(=O)c3cccc(C(F)(F)F)c3)CO4)C[C@H]2N1
InChIInChI=1S/C24H30F3N3O6S/c25-24(26,27)17-2-1-3-18(10-17)37(33,34)15-16-11-23(36-13-16)5-8-29(9-6-23)22(32)30-7-4-20-19(12-30)28-21(31)14-35-20/h1-3,10,16,19-20H,4-9,11-15H2,(H,28,31)/t16-,19-,20+/m1/s1
InChIKeyFDNPRCNWOQDCJT-AHRSYUTCSA-N
XLogP2.06
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.58
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 163544100) is (4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CCC4(CC3)C[C@@H](CS(=O)(=O)c3cccc(C(F)(F)F)c3)CO4)C[C@H]2N1.
What is the InChIKey of (4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is FDNPRCNWOQDCJT-AHRSYUTCSA-N. The full InChI is InChI=1S/C24H30F3N3O6S/c25-24(26,27)17-2-1-3-18(10-17)37(33,34)15-16-11-23(36-13-16)5-8-29(9-6-23)22(32)30-7-4-20-19(12-30)28-21(31)14-35-20/h1-3,10,16,19-20H,4-9,11-15H2,(H,28,31)/t16-,19-,20+/m1/s1.
What are the key properties of (4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 545.58 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[(3R)-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 163544100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).