(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

C24H23F2N3O6S — CID 158487284

About (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

(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 (PubChem CID 158487284) has the molecular formula C24H23F2N3O6S and a molecular weight of 519.53 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158487284
• Molecular Formula: C24H23F2N3O6S
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.13
• IUPAC Name: (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
• SMILES: COc1cc(-c2cccc(F)c2)c(F)cc1N1C(=O)CO[C@H]2CN(S(=O)(=O)Cc3ccon3)CC[C@@H]21
• InChI: InChI=1S/C24H23F2N3O6S/c1-33-22-10-18(15-3-2-4-16(25)9-15)19(26)11-21(22)29-20-5-7-28(12-23(20)34-13-24(29)30)36(31,32)14-17-6-8-35-27-17/h2-4,6,8-11,20,23H,5,7,12-14H2,1H3/t20-,23-/m0/s1
• InChIKey: VRVYDXZYQNHAHF-REWPJTCUSA-N
• XLogP: 2.96
• TPSA: 102.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(-c2cccc(F)c2)c(F)cc1N1C(=O)CO[C@H]2CN(S(=O)(=O)Cc3ccon3)CC[C@@H]21.

What is the InChIKey of (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?

The InChIKey is VRVYDXZYQNHAHF-REWPJTCUSA-N. The full InChI is InChI=1S/C24H23F2N3O6S/c1-33-22-10-18(15-3-2-4-16(25)9-15)19(26)11-21(22)29-20-5-7-28(12-23(20)34-13-24(29)30)36(31,32)14-17-6-8-35-27-17/h2-4,6,8-11,20,23H,5,7,12-14H2,1H3/t20-,23-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 519.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158487284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).