3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(4-ethynylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;[(6S)-3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol

C104H101F7N16O13 — CID 159818949

About 3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(4-ethynylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;[(6S)-3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol

3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(4-ethynylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;[(6S)-3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol (PubChem CID 159818949) has the molecular formula C104H101F7N16O13 and a molecular weight of 1916.04 g/mol. Its IUPAC name is 3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(4-ethynylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;[(6S)-3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol.

Molecular Properties

• Compound Name: 3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(4-ethynylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;[(6S)-3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol
• PubChem CID: 159818949
• Molecular Formula: C104H101F7N16O13
• Molecular Weight: 1916.04 g/mol
• Exact Mass: 1914.76
• IUPAC Name: 3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(4-ethynylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;[(6S)-3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol
• SMILES: C#Cc1ccc(C2(C)ON=C3C=C(c4ccc(-n5cnc(C)c5)c(OC)c4)OCCN32)cc1.COc1cc(C2=CC3=NOC(C)(c4cc(C(C)(F)F)cc(C(F)(F)F)c4)N3CCO2)ccc1-n1cnc(C)c1.COc1cc(C2=CC3=NOC(C)(c4cc(C)cc(F)c4)N3CCO2)ccc1-n1cnc(C)c1.COc1cc(C2=CC3=NOC(CO)(c4cc(C)cc(F)c4)N3C[C@H](C)O2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H25F5N4O3.C26H27FN4O4.C26H24N4O3.C25H25FN4O3/c1-16-14-35(15-33-16)21-6-5-17(9-23(21)37-4)22-13-24-34-39-26(3,36(24)7-8-38-22)19-10-18(25(2,28)29)11-20(12-19)27(30,31)32;1-16-7-20(10-21(27)8-16)26(14-32)31-13-18(3)34-23(11-25(31)29-35-26)19-5-6-22(24(9-19)33-4)30-12-17(2)28-15-30;1-5-19-6-9-21(10-7-19)26(3)30-12-13-32-23(15-25(30)28-33-26)20-8-11-22(24(14-20)31-4)29-16-18(2)27-17-29;1-16-9-19(12-20(26)10-16)25(3)30-7-8-32-22(13-24(30)28-33-25)18-5-6-21(23(11-18)31-4)29-14-17(2)27-15-29/h5-6,9-15H,7-8H2,1-4H3;5-12,15,18,32H,13-14H2,1-4H3;1,6-11,14-17H,12-13H2,2-4H3;5-6,9-15H,7-8H2,1-4H3/t;18-,26?;;/m.0../s1
• InChIKey: NLZDWZMQKJIJSL-JNOCRKBFSA-N
• XLogP: 18.68
• TPSA: 264.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1916.04
LogP ≤ 5	18.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(4-ethynylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;[(6S)-3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol?

The IUPAC name of 3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(4-ethynylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;[(6S)-3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol (CID 159818949) is 3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(4-ethynylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;[(6S)-3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol.

What is the SMILES notation for 3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(4-ethynylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;[(6S)-3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol?

The canonical SMILES for 3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(4-ethynylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;[(6S)-3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol is C#Cc1ccc(C2(C)ON=C3C=C(c4ccc(-n5cnc(C)c5)c(OC)c4)OCCN32)cc1.COc1cc(C2=CC3=NOC(C)(c4cc(C(C)(F)F)cc(C(F)(F)F)c4)N3CCO2)ccc1-n1cnc(C)c1.COc1cc(C2=CC3=NOC(C)(c4cc(C)cc(F)c4)N3CCO2)ccc1-n1cnc(C)c1.COc1cc(C2=CC3=NOC(CO)(c4cc(C)cc(F)c4)N3C[C@H](C)O2)ccc1-n1cnc(C)c1.

What is the InChIKey of 3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(4-ethynylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;[(6S)-3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol?

The InChIKey is NLZDWZMQKJIJSL-JNOCRKBFSA-N. The full InChI is InChI=1S/C27H25F5N4O3.C26H27FN4O4.C26H24N4O3.C25H25FN4O3/c1-16-14-35(15-33-16)21-6-5-17(9-23(21)37-4)22-13-24-34-39-26(3,36(24)7-8-38-22)19-10-18(25(2,28)29)11-20(12-19)27(30,31)32;1-16-7-20(10-21(27)8-16)26(14-32)31-13-18(3)34-23(11-25(31)29-35-26)19-5-6-22(24(9-19)33-4)30-12-17(2)28-15-30;1-5-19-6-9-21(10-7-19)26(3)30-12-13-32-23(15-25(30)28-33-26)20-8-11-22(24(14-20)31-4)29-16-18(2)27-17-29;1-16-9-19(12-20(26)10-16)25(3)30-7-8-32-22(13-24(30)28-33-25)18-5-6-21(23(11-18)31-4)29-14-17(2)27-15-29/h5-6,9-15H,7-8H2,1-4H3;5-12,15,18,32H,13-14H2,1-4H3;1,6-11,14-17H,12-13H2,2-4H3;5-6,9-15H,7-8H2,1-4H3/t;18-,26?;;/m.0../s1.

What are the key properties of 3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(4-ethynylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;[(6S)-3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol?

3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(4-ethynylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;[(6S)-3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol has a molecular weight of 1916.04 g/mol, XLogP of 18.68, 18 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(4-ethynylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine;[(6S)-3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol is sourced from PubChem (CID 159818949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).