[3-[(1S)-1-[2-[[3-[4-[4-[3-[(1S)-1-[5-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-methoxyphenyl]-3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]phenyl]-4-fluoropiperidin-1-yl]methyl]phenyl]ethyl]imidazol-4-yl]-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone

C77H87F4N13O8 — CID 134546122

About [3-[(1S)-1-[2-[[3-[4-[4-[3-[(1S)-1-[5-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-methoxyphenyl]-3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]phenyl]-4-fluoropiperidin-1-yl]methyl]phenyl]ethyl]imidazol-4-yl]-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone

[3-[(1S)-1-[2-[[3-[4-[4-[3-[(1S)-1-[5-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-methoxyphenyl]-3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]phenyl]-4-fluoropiperidin-1-yl]methyl]phenyl]ethyl]imidazol-4-yl]-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone (PubChem CID 134546122) has the molecular formula C77H87F4N13O8 and a molecular weight of 1398.62 g/mol. Its IUPAC name is [3-[(1S)-1-[2-[[3-[4-[4-[3-[(1S)-1-[5-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-methoxyphenyl]-3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]phenyl]-4-fluoropiperidin-1-yl]methyl]phenyl]ethyl]imidazol-4-yl]-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone.

Molecular Properties

• Compound Name: [3-[(1S)-1-[2-[[3-[4-[4-[3-[(1S)-1-[5-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-methoxyphenyl]-3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]phenyl]-4-fluoropiperidin-1-yl]methyl]phenyl]ethyl]imidazol-4-yl]-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone
• PubChem CID: 134546122
• Molecular Formula: C77H87F4N13O8
• Molecular Weight: 1398.62 g/mol
• Exact Mass: 1397.67
• IUPAC Name: [3-[(1S)-1-[2-[[3-[4-[4-[3-[(1S)-1-[5-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-methoxyphenyl]-3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]phenyl]-4-fluoropiperidin-1-yl]methyl]phenyl]ethyl]imidazol-4-yl]-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone
• SMILES: COc1cc(-c2ccc(-c3ccccc3OC(F)(F)F)c([C@H](C)n3cncc3C(=O)N3CC[C@H]4NCCO[C@@H]4C3)c2)ccc1-c1ccc(C2CN(Cc3ccccc3[C@H](C)n3cncc3C(=O)N3CC[C@H]4NCCO[C@@H]4C3)CCC2F)cc1[C@H](C)n1cncc1C(=O)N1CCC2NCCO[C@@H]2C1
• InChI: InChI=1S/C77H87F4N13O8/c1-47(92-44-82-36-66(92)74(95)89-27-20-63-71(41-89)99-30-23-85-63)54-10-6-5-9-53(54)39-88-26-19-62(78)61(40-88)52-15-17-56(60(34-52)49(3)94-46-84-38-68(94)76(97)91-29-22-65-73(43-91)101-32-25-87-65)58-18-14-51(35-70(58)98-4)50-13-16-55(57-11-7-8-12-69(57)102-77(79,80)81)59(33-50)48(2)93-45-83-37-67(93)75(96)90-28-21-64-72(42-90)100-31-24-86-64/h5-18,33-38,44-49,61-65,71-73,85-87H,19-32,39-43H2,1-4H3/t47-,48-,49-,61?,62?,63+,64+,65?,71+,72+,73+/m0/s1
• InChIKey: ILWPXUIOBDZWCV-HYWXGGHBSA-N
• XLogP: 9.95
• TPSA: 199.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1398.62
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[2-[[3-[4-[4-[3-[(1S)-1-[5-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-methoxyphenyl]-3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]phenyl]-4-fluoropiperidin-1-yl]methyl]phenyl]ethyl]imidazol-4-yl]-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone?

The IUPAC name of [3-[(1S)-1-[2-[[3-[4-[4-[3-[(1S)-1-[5-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-methoxyphenyl]-3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]phenyl]-4-fluoropiperidin-1-yl]methyl]phenyl]ethyl]imidazol-4-yl]-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone (CID 134546122) is [3-[(1S)-1-[2-[[3-[4-[4-[3-[(1S)-1-[5-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-methoxyphenyl]-3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]phenyl]-4-fluoropiperidin-1-yl]methyl]phenyl]ethyl]imidazol-4-yl]-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone.

What is the SMILES notation for [3-[(1S)-1-[2-[[3-[4-[4-[3-[(1S)-1-[5-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-methoxyphenyl]-3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]phenyl]-4-fluoropiperidin-1-yl]methyl]phenyl]ethyl]imidazol-4-yl]-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone?

The canonical SMILES for [3-[(1S)-1-[2-[[3-[4-[4-[3-[(1S)-1-[5-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-methoxyphenyl]-3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]phenyl]-4-fluoropiperidin-1-yl]methyl]phenyl]ethyl]imidazol-4-yl]-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone is COc1cc(-c2ccc(-c3ccccc3OC(F)(F)F)c([C@H](C)n3cncc3C(=O)N3CC[C@H]4NCCO[C@@H]4C3)c2)ccc1-c1ccc(C2CN(Cc3ccccc3[C@H](C)n3cncc3C(=O)N3CC[C@H]4NCCO[C@@H]4C3)CCC2F)cc1[C@H](C)n1cncc1C(=O)N1CCC2NCCO[C@@H]2C1.

What is the InChIKey of [3-[(1S)-1-[2-[[3-[4-[4-[3-[(1S)-1-[5-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-methoxyphenyl]-3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]phenyl]-4-fluoropiperidin-1-yl]methyl]phenyl]ethyl]imidazol-4-yl]-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone?

The InChIKey is ILWPXUIOBDZWCV-HYWXGGHBSA-N. The full InChI is InChI=1S/C77H87F4N13O8/c1-47(92-44-82-36-66(92)74(95)89-27-20-63-71(41-89)99-30-23-85-63)54-10-6-5-9-53(54)39-88-26-19-62(78)61(40-88)52-15-17-56(60(34-52)49(3)94-46-84-38-68(94)76(97)91-29-22-65-73(43-91)101-32-25-87-65)58-18-14-51(35-70(58)98-4)50-13-16-55(57-11-7-8-12-69(57)102-77(79,80)81)59(33-50)48(2)93-45-83-37-67(93)75(96)90-28-21-64-72(42-90)100-31-24-86-64/h5-18,33-38,44-49,61-65,71-73,85-87H,19-32,39-43H2,1-4H3/t47-,48-,49-,61?,62?,63+,64+,65?,71+,72+,73+/m0/s1.

What are the key properties of [3-[(1S)-1-[2-[[3-[4-[4-[3-[(1S)-1-[5-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-methoxyphenyl]-3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]phenyl]-4-fluoropiperidin-1-yl]methyl]phenyl]ethyl]imidazol-4-yl]-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone?

[3-[(1S)-1-[2-[[3-[4-[4-[3-[(1S)-1-[5-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-methoxyphenyl]-3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]phenyl]-4-fluoropiperidin-1-yl]methyl]phenyl]ethyl]imidazol-4-yl]-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone has a molecular weight of 1398.62 g/mol, XLogP of 9.95, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-[2-[[3-[4-[4-[3-[(1S)-1-[5-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-methoxyphenyl]-3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]phenyl]-4-fluoropiperidin-1-yl]methyl]phenyl]ethyl]imidazol-4-yl]-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone is sourced from PubChem (CID 134546122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).