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

C24H24F3N5O5S — CID 139554405

IUPAC1-[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
SMILESCOc1cc(-c2cccc(C(F)F)c2)c(F)cc1N1C(=O)COC2CN(N(O)SNc3ccon3)CCC21
InChIInChI=1S/C24H24F3N5O5S/c1-35-20-10-16(14-3-2-4-15(9-14)24(26)27)17(25)11-19(20)31-18-5-7-30(12-21(18)36-13-23(31)33)32(34)38-29-22-6-8-37-28-22/h2-4,6,8-11,18,21,24,34H,5,7,12-13H2,1H3,(H,28,29)
InChIKeyLUWYMYMYBXBMMT-UHFFFAOYSA-N
MW551.55 g/mol
LogP4.51
Rot. Bonds8

About 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

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 (PubChem CID 139554405) has the molecular formula C24H24F3N5O5S and a molecular weight of 551.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID139554405
Molecular FormulaC24H24F3N5O5S
Molecular Weight551.55 g/mol
Exact Mass551.15
IUPAC Name1-[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
SMILESCOc1cc(-c2cccc(C(F)F)c2)c(F)cc1N1C(=O)COC2CN(N(O)SNc3ccon3)CCC21
InChIInChI=1S/C24H24F3N5O5S/c1-35-20-10-16(14-3-2-4-15(9-14)24(26)27)17(25)11-19(20)31-18-5-7-30(12-21(18)36-13-23(31)33)32(34)38-29-22-6-8-37-28-22/h2-4,6,8-11,18,21,24,34H,5,7,12-13H2,1H3,(H,28,29)
InChIKeyLUWYMYMYBXBMMT-UHFFFAOYSA-N
XLogP4.51
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.55
LogP ≤ 54.51
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 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 with MolForge

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Related Compounds

(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
(4aS,8aS)-1-[5-fluoro-4-(3-fluorophenyl)-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one
CID 158487284
(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-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
(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
1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-7-methyl-N-(1,2-oxazol-3-yl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
CID 134261901
1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide
CID 144759172
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
sodium;(4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one;(4aR,8aR)-1-[4-(3-bromophenyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;(4aS,8aS)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one;bis((4aR,8aR)-1-[5-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one);4-bromo-5-fluoro-2-methoxyaniline;tert-butyl (4aR,8aR)-1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (3R,4R)-4-(4-bromo-5-fluoro-2-methoxyanilino)-3-hydroxypiperidine-1-carboxylate;tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate;ethyl 2-bromoacetate;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;hydride;methane;methyl thiohypofluorite;1,2-oxazol-3-amine;scandium;tris(trifluoromethanesulfonic acid)
CID 158607444

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cccc(C(F)F)c2)c(F)cc1N1C(=O)COC2CN(N(O)SNc3ccon3)CCC21.
What is the InChIKey of 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?
The InChIKey is LUWYMYMYBXBMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O5S/c1-35-20-10-16(14-3-2-4-15(9-14)24(26)27)17(25)11-19(20)31-18-5-7-30(12-21(18)36-13-23(31)33)32(34)38-29-22-6-8-37-28-22/h2-4,6,8-11,18,21,24,34H,5,7,12-13H2,1H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 551.55 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139554405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).