(4aS,8aS)-1-[5-fluoro-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide

C25H25F5N4O6S — CID 166714656

IUPAC(4aS,8aS)-1-[5-fluoro-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide
SMILESC=C/C(F)=C(\C=C(/C)c1cc(OC)c(N2C(=O)CO[C@H]3CN(S(=O)(=O)Nc4ccon4)CC[C@@H]32)cc1F)C(F)(F)F
InChIInChI=1S/C25H25F5N4O6S/c1-4-17(26)16(25(28,29)30)9-14(2)15-10-21(38-3)20(11-18(15)27)34-19-5-7-33(12-22(19)39-13-24(34)35)41(36,37)32-23-6-8-40-31-23/h4,6,8-11,19,22H,1,5,7,12-13H2,2-3H3,(H,31,32)/b14-9+,17-16-/t19-,22-/m0/s1
InChIKeyJJXUVQLHIOKQER-MWRIHWRASA-N
MW604.55 g/mol
LogP4.36
Rot. Bonds8

About (4aS,8aS)-1-[5-fluoro-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide

(4aS,8aS)-1-[5-fluoro-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide (PubChem CID 166714656) has the molecular formula C25H25F5N4O6S and a molecular weight of 604.55 g/mol. Its IUPAC name is (4aS,8aS)-1-[5-fluoro-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide.

Molecular Properties

Compound Name(4aS,8aS)-1-[5-fluoro-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide
PubChem CID166714656
Molecular FormulaC25H25F5N4O6S
Molecular Weight604.55 g/mol
Exact Mass604.14
IUPAC Name(4aS,8aS)-1-[5-fluoro-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide
SMILESC=C/C(F)=C(\C=C(/C)c1cc(OC)c(N2C(=O)CO[C@H]3CN(S(=O)(=O)Nc4ccon4)CC[C@@H]32)cc1F)C(F)(F)F
InChIInChI=1S/C25H25F5N4O6S/c1-4-17(26)16(25(28,29)30)9-14(2)15-10-21(38-3)20(11-18(15)27)34-19-5-7-33(12-22(19)39-13-24(34)35)41(36,37)32-23-6-8-40-31-23/h4,6,8-11,19,22H,1,5,7,12-13H2,2-3H3,(H,31,32)/b14-9+,17-16-/t19-,22-/m0/s1
InChIKeyJJXUVQLHIOKQER-MWRIHWRASA-N
XLogP4.36
TPSA114.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4aS,8aS)-1-[5-fluoro-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-[5-fluoro-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide?
The IUPAC name of (4aS,8aS)-1-[5-fluoro-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide (CID 166714656) is (4aS,8aS)-1-[5-fluoro-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide.
What is the SMILES notation for (4aS,8aS)-1-[5-fluoro-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide?
The canonical SMILES for (4aS,8aS)-1-[5-fluoro-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide is C=C/C(F)=C(\C=C(/C)c1cc(OC)c(N2C(=O)CO[C@H]3CN(S(=O)(=O)Nc4ccon4)CC[C@@H]32)cc1F)C(F)(F)F.
What is the InChIKey of (4aS,8aS)-1-[5-fluoro-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide?
The InChIKey is JJXUVQLHIOKQER-MWRIHWRASA-N. The full InChI is InChI=1S/C25H25F5N4O6S/c1-4-17(26)16(25(28,29)30)9-14(2)15-10-21(38-3)20(11-18(15)27)34-19-5-7-33(12-22(19)39-13-24(34)35)41(36,37)32-23-6-8-40-31-23/h4,6,8-11,19,22H,1,5,7,12-13H2,2-3H3,(H,31,32)/b14-9+,17-16-/t19-,22-/m0/s1.
What are the key properties of (4aS,8aS)-1-[5-fluoro-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide?
(4aS,8aS)-1-[5-fluoro-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide has a molecular weight of 604.55 g/mol, XLogP of 4.36, 8 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-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide is sourced from PubChem (CID 166714656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).