(8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one

C24H22F5N5O5S — CID 139554398

IUPAC(8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one
SMILESCOc1cc(-c2cc(C(F)(F)F)ccc2F)c(F)cc1N1C(=O)COC2CN(N(O)SNc3ccon3)CC[C@@H]21
InChIInChI=1S/C24H22F5N5O5S/c1-37-20-9-15(14-8-13(24(27,28)29)2-3-16(14)25)17(26)10-19(20)33-18-4-6-32(11-21(18)38-12-23(33)35)34(36)40-31-22-5-7-39-30-22/h2-3,5,7-10,18,21,36H,4,6,11-12H2,1H3,(H,30,31)/t18-,21?/m0/s1
InChIKeyHQGGNCHSGYBBTK-YMXDCFFPSA-N
MW587.53 g/mol
LogP4.73
Rot. Bonds7

About (8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one

(8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one (PubChem CID 139554398) has the molecular formula C24H22F5N5O5S and a molecular weight of 587.53 g/mol. Its IUPAC name is (8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name(8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one
PubChem CID139554398
Molecular FormulaC24H22F5N5O5S
Molecular Weight587.53 g/mol
Exact Mass587.13
IUPAC Name(8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one
SMILESCOc1cc(-c2cc(C(F)(F)F)ccc2F)c(F)cc1N1C(=O)COC2CN(N(O)SNc3ccon3)CC[C@@H]21
InChIInChI=1S/C24H22F5N5O5S/c1-37-20-9-15(14-8-13(24(27,28)29)2-3-16(14)25)17(26)10-19(20)33-18-4-6-32(11-21(18)38-12-23(33)35)34(36)40-31-22-5-7-39-30-22/h2-3,5,7-10,18,21,36H,4,6,11-12H2,1H3,(H,30,31)/t18-,21?/m0/s1
InChIKeyHQGGNCHSGYBBTK-YMXDCFFPSA-N
XLogP4.73
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one with MolForge

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Related Compounds

1-[4-[3-(difluoromethyl)phenyl]-5-fluoro-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one
CID 139554405
(4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide
CID 139531206
(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
(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-hexahydro-3H-1,6-naphthyridine-6-sulfonamide
CID 139531048
1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide
CID 139531183
(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
(4aR,8aR)-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
CID 159081971
(4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide
CID 166714635
(5R,6R)-5-ethyl-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-propylpiperidin-2-one;formaldehyde;3-methyl-1,2-oxazole
CID 153349014
N-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-[(4R)-1-(1,2-oxazol-3-ylsulfamoyl)piperidin-5-id-4-yl]acetamide;tungsten(2+)
CID 162460969
1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide
CID 144759172
1-[5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2,3,4,4a,5,7-hexahydro-1,6-naphthyridine-6-sulfonamide
CID 157477626

Frequently Asked Questions

What is the IUPAC name of (8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one?
The IUPAC name of (8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one (CID 139554398) is (8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one.
What is the SMILES notation for (8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one?
The canonical SMILES for (8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one is COc1cc(-c2cc(C(F)(F)F)ccc2F)c(F)cc1N1C(=O)COC2CN(N(O)SNc3ccon3)CC[C@@H]21.
What is the InChIKey of (8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one?
The InChIKey is HQGGNCHSGYBBTK-YMXDCFFPSA-N. The full InChI is InChI=1S/C24H22F5N5O5S/c1-37-20-9-15(14-8-13(24(27,28)29)2-3-16(14)25)17(26)10-19(20)33-18-4-6-32(11-21(18)38-12-23(33)35)34(36)40-31-22-5-7-39-30-22/h2-3,5,7-10,18,21,36H,4,6,11-12H2,1H3,(H,30,31)/t18-,21?/m0/s1.
What are the key properties of (8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one?
(8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one has a molecular weight of 587.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one is sourced from PubChem (CID 139554398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).