(4aS,8aS)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;(4aR,8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine

C52H50F4N10O4 — CID 159243997

About (4aS,8aS)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;(4aR,8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine

(4aS,8aS)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;(4aR,8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine (PubChem CID 159243997) has the molecular formula C52H50F4N10O4 and a molecular weight of 955.03 g/mol. Its IUPAC name is (4aS,8aS)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;(4aR,8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine.

Molecular Properties

• Compound Name: (4aS,8aS)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;(4aR,8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
• PubChem CID: 159243997
• Molecular Formula: C52H50F4N10O4
• Molecular Weight: 955.03 g/mol
• Exact Mass: 954.40
• IUPAC Name: (4aS,8aS)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;(4aR,8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
• SMILES: COc1cc(F)cc(-c2cncc(-c3nc4ccc(F)cc4[nH]3)c2N2CC[C@@H]3NCCO[C@H]3C2)c1.COc1cc(F)cc(-c2cncc(-c3nc4ccc(F)cc4[nH]3)c2N2CC[C@H]3NCCO[C@@H]3C2)c1
• InChI: InChI=1S/2C26H25F2N5O2/c2*1-34-18-9-15(8-17(28)10-18)19-12-29-13-20(26-31-21-3-2-16(27)11-23(21)32-26)25(19)33-6-4-22-24(14-33)35-7-5-30-22/h2*2-3,8-13,22,24,30H,4-7,14H2,1H3,(H,31,32)/t2*22-,24-/m10/s1
• InChIKey: KULHKIBHGJOTSQ-YRGAPCIJSA-N
• XLogP: 8.29
• TPSA: 150.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.03
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;(4aR,8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?

The IUPAC name of (4aS,8aS)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;(4aR,8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine (CID 159243997) is (4aS,8aS)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;(4aR,8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine.

What is the SMILES notation for (4aS,8aS)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;(4aR,8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?

The canonical SMILES for (4aS,8aS)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;(4aR,8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine is COc1cc(F)cc(-c2cncc(-c3nc4ccc(F)cc4[nH]3)c2N2CC[C@@H]3NCCO[C@H]3C2)c1.COc1cc(F)cc(-c2cncc(-c3nc4ccc(F)cc4[nH]3)c2N2CC[C@H]3NCCO[C@@H]3C2)c1.

What is the InChIKey of (4aS,8aS)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;(4aR,8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?

The InChIKey is KULHKIBHGJOTSQ-YRGAPCIJSA-N. The full InChI is InChI=1S/2C26H25F2N5O2/c2*1-34-18-9-15(8-17(28)10-18)19-12-29-13-20(26-31-21-3-2-16(27)11-23(21)32-26)25(19)33-6-4-22-24(14-33)35-7-5-30-22/h2*2-3,8-13,22,24,30H,4-7,14H2,1H3,(H,31,32)/t2*22-,24-/m10/s1.

What are the key properties of (4aS,8aS)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;(4aR,8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine?

(4aS,8aS)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;(4aR,8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine has a molecular weight of 955.03 g/mol, XLogP of 8.29, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aS)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;(4aR,8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine is sourced from PubChem (CID 159243997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).