(4aR,8aR)-1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one

C18H20BrN3O6S — CID 159098374

IUPAC(4aR,8aR)-1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one
SMILESCOc1cc(Br)ccc1N1C(=O)CO[C@@H]2CN(S(=O)(=O)Cc3ccon3)CC[C@H]21
InChIInChI=1S/C18H20BrN3O6S/c1-26-16-8-12(19)2-3-14(16)22-15-4-6-21(9-17(15)27-10-18(22)23)29(24,25)11-13-5-7-28-20-13/h2-3,5,7-8,15,17H,4,6,9-11H2,1H3/t15-,17-/m1/s1
InChIKeyZYOZZHWOGUORGS-NVXWUHKLSA-N
MW486.34 g/mol
LogP1.78
Rot. Bonds5

About (4aR,8aR)-1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one

(4aR,8aR)-1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one (PubChem CID 159098374) has the molecular formula C18H20BrN3O6S and a molecular weight of 486.34 g/mol. Its IUPAC name is (4aR,8aR)-1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name(4aR,8aR)-1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one
PubChem CID159098374
Molecular FormulaC18H20BrN3O6S
Molecular Weight486.34 g/mol
Exact Mass485.03
IUPAC Name(4aR,8aR)-1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one
SMILESCOc1cc(Br)ccc1N1C(=O)CO[C@@H]2CN(S(=O)(=O)Cc3ccon3)CC[C@H]21
InChIInChI=1S/C18H20BrN3O6S/c1-26-16-8-12(19)2-3-14(16)22-15-4-6-21(9-17(15)27-10-18(22)23)29(24,25)11-13-5-7-28-20-13/h2-3,5,7-8,15,17H,4,6,9-11H2,1H3/t15-,17-/m1/s1
InChIKeyZYOZZHWOGUORGS-NVXWUHKLSA-N
XLogP1.78
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.34
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aR,8aR)-1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one with MolForge

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Related Compounds

(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
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-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
(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
3-[(4-pyridin-4-ylazepan-1-yl)sulfonylmethyl]-1,2-oxazole
CID 154769766
1-(4-bromo-5-fluoro-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;ethynylcyclopentane
CID 158439405
1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinoxalin-2-one;1-(4-bromo-2-methoxyphenyl)-2-oxoquinoxaline-6-sulfonyl chloride;1,2-oxazol-3-amine
CID 160671602
1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
CID 158857531
1-(4-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714044
(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
2-[1-(5-bromo-2-methoxyphenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120718293

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one?
The IUPAC name of (4aR,8aR)-1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one (CID 159098374) is (4aR,8aR)-1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one.
What is the SMILES notation for (4aR,8aR)-1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one?
The canonical SMILES for (4aR,8aR)-1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one is COc1cc(Br)ccc1N1C(=O)CO[C@@H]2CN(S(=O)(=O)Cc3ccon3)CC[C@H]21.
What is the InChIKey of (4aR,8aR)-1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one?
The InChIKey is ZYOZZHWOGUORGS-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H20BrN3O6S/c1-26-16-8-12(19)2-3-14(16)22-15-4-6-21(9-17(15)27-10-18(22)23)29(24,25)11-13-5-7-28-20-13/h2-3,5,7-8,15,17H,4,6,9-11H2,1H3/t15-,17-/m1/s1.
What are the key properties of (4aR,8aR)-1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one?
(4aR,8aR)-1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one has a molecular weight of 486.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one is sourced from PubChem (CID 159098374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).