3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxamide;[3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol;[(8Z)-3-(3,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol;methyl 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate

C97H87F8N17O17 — CID 159040646

About 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxamide;[3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol;[(8Z)-3-(3,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol;methyl 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate

3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxamide;[3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol;[(8Z)-3-(3,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol;methyl 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate (PubChem CID 159040646) has the molecular formula C97H87F8N17O17 and a molecular weight of 1914.85 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxamide;[3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol;[(8Z)-3-(3,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol;methyl 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate.

Molecular Properties

• Compound Name: 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxamide;[3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol;[(8Z)-3-(3,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol;methyl 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate
• PubChem CID: 159040646
• Molecular Formula: C97H87F8N17O17
• Molecular Weight: 1914.85 g/mol
• Exact Mass: 1913.63
• IUPAC Name: 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxamide;[3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol;[(8Z)-3-(3,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol;methyl 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate
• SMILES: COC(=O)C1(c2cc(F)cc(F)c2)ON=C2C=C(c3ccc(-n4cnc(C)c4)c(OC)c3)OCCN21.COc1cc(/C=C2\OCCN3C2=NOC3(CO)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1.COc1cc(C2=CC3=NOC(C(N)=O)(c4cc(F)cc(F)c4)N3CCO2)ccc1-n1cnc(C)c1.COc1cc(C2=CC3=NOC(CO)(c4cc(F)cc(F)c4)N3CCO2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H22F2N4O5.C24H21F2N5O4.2C24H22F2N4O4/c1-15-13-30(14-28-15)20-5-4-16(8-22(20)33-2)21-12-23-29-36-25(24(32)34-3,31(23)6-7-35-21)17-9-18(26)11-19(27)10-17;1-14-12-30(13-28-14)19-4-3-15(7-21(19)33-2)20-11-22-29-35-24(23(27)32,31(22)5-6-34-20)16-8-17(25)10-18(26)9-16;1-15-12-29(14-27-15)20-4-3-16(7-22(20)32-2)21-11-23-28-34-24(13-31,30(23)5-6-33-21)17-8-18(25)10-19(26)9-17;1-15-12-29(14-27-15)20-4-3-16(7-21(20)32-2)8-22-23-28-34-24(13-31,30(23)5-6-33-22)17-9-18(25)11-19(26)10-17/h4-5,8-14H,6-7H2,1-3H3;3-4,7-13H,5-6H2,1-2H3,(H2,27,32);2*3-4,7-12,14,31H,5-6,13H2,1-2H3/b;;;22-8-
• InChIKey: JVZYGEIIVHHQGN-YKJNVIIFSA-N
• XLogP: 12.99
• TPSA: 354.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1914.85
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxamide;[3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol;[(8Z)-3-(3,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol;methyl 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate?

The IUPAC name of 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxamide;[3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol;[(8Z)-3-(3,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol;methyl 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate (CID 159040646) is 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxamide;[3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol;[(8Z)-3-(3,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol;methyl 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate.

What is the SMILES notation for 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxamide;[3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol;[(8Z)-3-(3,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol;methyl 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate?

The canonical SMILES for 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxamide;[3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol;[(8Z)-3-(3,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol;methyl 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate is COC(=O)C1(c2cc(F)cc(F)c2)ON=C2C=C(c3ccc(-n4cnc(C)c4)c(OC)c3)OCCN21.COc1cc(/C=C2\OCCN3C2=NOC3(CO)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1.COc1cc(C2=CC3=NOC(C(N)=O)(c4cc(F)cc(F)c4)N3CCO2)ccc1-n1cnc(C)c1.COc1cc(C2=CC3=NOC(CO)(c4cc(F)cc(F)c4)N3CCO2)ccc1-n1cnc(C)c1.

What is the InChIKey of 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxamide;[3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol;[(8Z)-3-(3,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol;methyl 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate?

The InChIKey is JVZYGEIIVHHQGN-YKJNVIIFSA-N. The full InChI is InChI=1S/C25H22F2N4O5.C24H21F2N5O4.2C24H22F2N4O4/c1-15-13-30(14-28-15)20-5-4-16(8-22(20)33-2)21-12-23-29-36-25(24(32)34-3,31(23)6-7-35-21)17-9-18(26)11-19(27)10-17;1-14-12-30(13-28-14)19-4-3-15(7-21(19)33-2)20-11-22-29-35-24(23(27)32,31(22)5-6-34-20)16-8-17(25)10-18(26)9-16;1-15-12-29(14-27-15)20-4-3-16(7-22(20)32-2)21-11-23-28-34-24(13-31,30(23)5-6-33-21)17-8-18(25)10-19(26)9-17;1-15-12-29(14-27-15)20-4-3-16(7-21(20)32-2)8-22-23-28-34-24(13-31,30(23)5-6-33-22)17-9-18(25)11-19(26)10-17/h4-5,8-14H,6-7H2,1-3H3;3-4,7-13H,5-6H2,1-2H3,(H2,27,32);2*3-4,7-12,14,31H,5-6,13H2,1-2H3/b;;;22-8-.

What are the key properties of 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxamide;[3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol;[(8Z)-3-(3,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol;methyl 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate?

3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxamide;[3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol;[(8Z)-3-(3,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol;methyl 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate has a molecular weight of 1914.85 g/mol, XLogP of 12.99, 20 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxamide;[3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol;[(8Z)-3-(3,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol;methyl 3-(3,5-difluorophenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepine-3-carboxylate is sourced from PubChem (CID 159040646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).