(4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide

C24H22F4N4O6S — CID 139530995

IUPAC(4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1N1C(=O)OC[C@H]2CN(S(=O)(=O)Nc3ccon3)CC[C@@H]21
InChIInChI=1S/C24H22F4N4O6S/c1-36-21-10-17(14-3-2-4-16(9-14)24(26,27)28)18(25)11-20(21)32-19-5-7-31(12-15(19)13-37-23(32)33)39(34,35)30-22-6-8-38-29-22/h2-4,6,8-11,15,19H,5,7,12-13H2,1H3,(H,29,30)/t15-,19+/m1/s1
InChIKeyFICCRPXKPQBWLY-BEFAXECRSA-N
MW570.52 g/mol
LogP4.51
Rot. Bonds6

About (4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide

(4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide (PubChem CID 139530995) has the molecular formula C24H22F4N4O6S and a molecular weight of 570.52 g/mol. Its IUPAC name is (4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide.

Molecular Properties

Compound Name(4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide
PubChem CID139530995
Molecular FormulaC24H22F4N4O6S
Molecular Weight570.52 g/mol
Exact Mass570.12
IUPAC Name(4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1N1C(=O)OC[C@H]2CN(S(=O)(=O)Nc3ccon3)CC[C@@H]21
InChIInChI=1S/C24H22F4N4O6S/c1-36-21-10-17(14-3-2-4-16(9-14)24(26,27)28)18(25)11-20(21)32-19-5-7-31(12-15(19)13-37-23(32)33)39(34,35)30-22-6-8-38-29-22/h2-4,6,8-11,15,19H,5,7,12-13H2,1H3,(H,29,30)/t15-,19+/m1/s1
InChIKeyFICCRPXKPQBWLY-BEFAXECRSA-N
XLogP4.51
TPSA114.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide?
The IUPAC name of (4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide (CID 139530995) is (4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide.
What is the SMILES notation for (4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide?
The canonical SMILES for (4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide is COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1N1C(=O)OC[C@H]2CN(S(=O)(=O)Nc3ccon3)CC[C@@H]21.
What is the InChIKey of (4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide?
The InChIKey is FICCRPXKPQBWLY-BEFAXECRSA-N. The full InChI is InChI=1S/C24H22F4N4O6S/c1-36-21-10-17(14-3-2-4-16(9-14)24(26,27)28)18(25)11-20(21)32-19-5-7-31(12-15(19)13-37-23(32)33)39(34,35)30-22-6-8-38-29-22/h2-4,6,8-11,15,19H,5,7,12-13H2,1H3,(H,29,30)/t15-,19+/m1/s1.
What are the key properties of (4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide?
(4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide has a molecular weight of 570.52 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide is sourced from PubChem (CID 139530995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).