[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[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]methanone

C50H51F3N8O4 — CID 134546115

IUPAC[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[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]methanone
SMILESC[C@@H](c1cc(-c2c(F)cc(-c3ccccc3[C@H](C)n3cncc3C(=O)N3CC[C@H]4NCCO[C@@H]4C3)cc2F)ccc1-c1cccc(F)c1)n1cncc1C(=O)N1CCC2NCCO[C@@H]2C1
InChIInChI=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
InChIKeyQLWZFPUMVZYFSA-CJKAGZLOSA-N
MW885.00 g/mol
LogP7.12
Rot. Bonds9

About [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[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]methanone

[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[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]methanone (PubChem CID 134546115) has the molecular formula C50H51F3N8O4 and a molecular weight of 885.00 g/mol. Its IUPAC name is [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[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]methanone.

Molecular Properties

Compound Name[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[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]methanone
PubChem CID134546115
Molecular FormulaC50H51F3N8O4
Molecular Weight885.00 g/mol
Exact Mass884.40
IUPAC Name[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[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]methanone
SMILESC[C@@H](c1cc(-c2c(F)cc(-c3ccccc3[C@H](C)n3cncc3C(=O)N3CC[C@H]4NCCO[C@@H]4C3)cc2F)ccc1-c1cccc(F)c1)n1cncc1C(=O)N1CCC2NCCO[C@@H]2C1
InChIInChI=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
InChIKeyQLWZFPUMVZYFSA-CJKAGZLOSA-N
XLogP7.12
TPSA118.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.00
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[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]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[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]methanone?
The IUPAC name of [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[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]methanone (CID 134546115) is [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[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]methanone.
What is the SMILES notation for [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[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]methanone?
The canonical SMILES for [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[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]methanone is C[C@@H](c1cc(-c2c(F)cc(-c3ccccc3[C@H](C)n3cncc3C(=O)N3CC[C@H]4NCCO[C@@H]4C3)cc2F)ccc1-c1cccc(F)c1)n1cncc1C(=O)N1CCC2NCCO[C@@H]2C1.
What is the InChIKey of [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[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]methanone?
The InChIKey is QLWZFPUMVZYFSA-CJKAGZLOSA-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 [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[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]methanone?
[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[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]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 [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[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]methanone is sourced from PubChem (CID 134546115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).