[3-[(1S)-1-[2-[4-[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]-4-(3-fluorophenyl)phenyl]-3,5-difluorophenyl]phenyl]ethyl]imidazol-4-yl]-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone

C50H51F3N8O4 — CID 149061245

About [3-[(1S)-1-[2-[4-[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]-4-(3-fluorophenyl)phenyl]-3,5-difluorophenyl]phenyl]ethyl]imidazol-4-yl]-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone

[3-[(1S)-1-[2-[4-[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]-4-(3-fluorophenyl)phenyl]-3,5-difluorophenyl]phenyl]ethyl]imidazol-4-yl]-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone (PubChem CID 149061245) has the molecular formula C50H51F3N8O4 and a molecular weight of 885.00 g/mol. Its IUPAC name is [3-[(1S)-1-[2-[4-[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]-4-(3-fluorophenyl)phenyl]-3,5-difluorophenyl]phenyl]ethyl]imidazol-4-yl]-[(4aR)-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-[4-[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]-4-(3-fluorophenyl)phenyl]-3,5-difluorophenyl]phenyl]ethyl]imidazol-4-yl]-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone
• PubChem CID: 149061245
• Molecular Formula: C50H51F3N8O4
• Molecular Weight: 885.00 g/mol
• Exact Mass: 884.40
• IUPAC Name: [3-[(1S)-1-[2-[4-[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]-4-(3-fluorophenyl)phenyl]-3,5-difluorophenyl]phenyl]ethyl]imidazol-4-yl]-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone
• SMILES: C[C@@H](c1ccccc1-c1cc(F)c(-c2ccc(-c3cccc(F)c3)c([C@H](C)n3cncc3C(=O)N3CCC4NCCO[C@@H]4C3)c2)c(F)c1)n1cncc1C(=O)N1CCC2NCCO[C@@H]2C1
• InChI: InChI=1S/C50H51F3N8O4/c1-30(60-28-54-24-44(60)49(62)58-16-12-42-46(26-58)64-18-14-56-42)36-8-3-4-9-37(36)34-22-40(52)48(41(53)23-34)33-10-11-38(32-6-5-7-35(51)20-32)39(21-33)31(2)61-29-55-25-45(61)50(63)59-17-13-43-47(27-59)65-19-15-57-43/h3-11,20-25,28-31,42-43,46-47,56-57H,12-19,26-27H2,1-2H3/t30-,31-,42?,43?,46+,47+/m0/s1
• InChIKey: QLWZFPUMVZYFSA-AZOWDEDGSA-N
• XLogP: 7.12
• TPSA: 118.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.00
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[2-[4-[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]-4-(3-fluorophenyl)phenyl]-3,5-difluorophenyl]phenyl]ethyl]imidazol-4-yl]-[(4aR)-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-[4-[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]-4-(3-fluorophenyl)phenyl]-3,5-difluorophenyl]phenyl]ethyl]imidazol-4-yl]-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone (CID 149061245) is [3-[(1S)-1-[2-[4-[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]-4-(3-fluorophenyl)phenyl]-3,5-difluorophenyl]phenyl]ethyl]imidazol-4-yl]-[(4aR)-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-[4-[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]-4-(3-fluorophenyl)phenyl]-3,5-difluorophenyl]phenyl]ethyl]imidazol-4-yl]-[(4aR)-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-[4-[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]-4-(3-fluorophenyl)phenyl]-3,5-difluorophenyl]phenyl]ethyl]imidazol-4-yl]-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone is C[C@@H](c1ccccc1-c1cc(F)c(-c2ccc(-c3cccc(F)c3)c([C@H](C)n3cncc3C(=O)N3CCC4NCCO[C@@H]4C3)c2)c(F)c1)n1cncc1C(=O)N1CCC2NCCO[C@@H]2C1.

What is the InChIKey of [3-[(1S)-1-[2-[4-[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]-4-(3-fluorophenyl)phenyl]-3,5-difluorophenyl]phenyl]ethyl]imidazol-4-yl]-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone?

The InChIKey is QLWZFPUMVZYFSA-AZOWDEDGSA-N. The full InChI is InChI=1S/C50H51F3N8O4/c1-30(60-28-54-24-44(60)49(62)58-16-12-42-46(26-58)64-18-14-56-42)36-8-3-4-9-37(36)34-22-40(52)48(41(53)23-34)33-10-11-38(32-6-5-7-35(51)20-32)39(21-33)31(2)61-29-55-25-45(61)50(63)59-17-13-43-47(27-59)65-19-15-57-43/h3-11,20-25,28-31,42-43,46-47,56-57H,12-19,26-27H2,1-2H3/t30-,31-,42?,43?,46+,47+/m0/s1.

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

[3-[(1S)-1-[2-[4-[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]-4-(3-fluorophenyl)phenyl]-3,5-difluorophenyl]phenyl]ethyl]imidazol-4-yl]-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone has a molecular weight of 885.00 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-[2-[4-[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]-4-(3-fluorophenyl)phenyl]-3,5-difluorophenyl]phenyl]ethyl]imidazol-4-yl]-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone is sourced from PubChem (CID 149061245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).