4-[6-(1-butan-2-ylimidazol-2-yl)-2-pyridinyl]-7-(4-cyclopropylimidazol-1-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-hydroxyprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-morpholin-4-ylprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-[1-(1,1,1-trifluoropropan-2-yl)imidazol-2-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C141H140F3N31O10 — CID 160567535

About 4-[6-(1-butan-2-ylimidazol-2-yl)-2-pyridinyl]-7-(4-cyclopropylimidazol-1-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-hydroxyprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-morpholin-4-ylprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-[1-(1,1,1-trifluoropropan-2-yl)imidazol-2-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[6-(1-butan-2-ylimidazol-2-yl)-2-pyridinyl]-7-(4-cyclopropylimidazol-1-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-hydroxyprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-morpholin-4-ylprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-[1-(1,1,1-trifluoropropan-2-yl)imidazol-2-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 160567535) has the molecular formula C141H140F3N31O10 and a molecular weight of 2485.87 g/mol. Its IUPAC name is 4-[6-(1-butan-2-ylimidazol-2-yl)-2-pyridinyl]-7-(4-cyclopropylimidazol-1-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-hydroxyprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-morpholin-4-ylprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-[1-(1,1,1-trifluoropropan-2-yl)imidazol-2-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 4-[6-(1-butan-2-ylimidazol-2-yl)-2-pyridinyl]-7-(4-cyclopropylimidazol-1-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-hydroxyprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-morpholin-4-ylprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-[1-(1,1,1-trifluoropropan-2-yl)imidazol-2-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 160567535
• Molecular Formula: C141H140F3N31O10
• Molecular Weight: 2485.87 g/mol
• Exact Mass: 2484.14
• IUPAC Name: 4-[6-(1-butan-2-ylimidazol-2-yl)-2-pyridinyl]-7-(4-cyclopropylimidazol-1-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-hydroxyprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-morpholin-4-ylprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-[1-(1,1,1-trifluoropropan-2-yl)imidazol-2-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: CC(C)n1ccnc1-c1cccc(N2CCOc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2CCc3cc(C#CCN4CCOCC4)c(-n4cnc(C5CC5)c4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2CCc3cc(C#CCO)c(-n4cnc(C5CC5)c4)cc3C2=O)n1.CC(n1ccnc1-c1cccc(N2CCOc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1)C(F)(F)F.CCC(C)n1ccnc1-c1cccc(N2CCOc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1
• InChI: InChI=1S/C33H35N7O2.C29H28N6O2.C27H28N6O2.C26H23F3N6O2.C26H26N6O2/c1-23(2)39-14-11-34-32(39)28-6-3-7-31(36-28)40-13-10-25-19-26(5-4-12-37-15-17-42-18-16-37)30(20-27(25)33(40)41)38-21-29(35-22-38)24-8-9-24;1-19(2)34-13-11-30-28(34)24-6-3-7-27(32-24)35-12-10-21-15-22(5-4-14-36)26(16-23(21)29(35)37)33-17-25(31-18-33)20-8-9-20;1-3-18(2)32-12-11-28-26(32)22-5-4-6-25(30-22)33-13-14-35-24-10-9-20(15-21(24)27(33)34)31-16-23(29-17-31)19-7-8-19;1-16(26(27,28)29)34-10-9-30-24(34)20-3-2-4-23(32-20)35-11-12-37-22-8-7-18(13-19(22)25(35)36)33-14-21(31-15-33)17-5-6-17;1-17(2)31-11-10-27-25(31)21-4-3-5-24(29-21)32-12-13-34-23-9-8-19(14-20(23)26(32)33)30-15-22(28-16-30)18-6-7-18/h3,6-7,11,14,19-24H,8-10,12-13,15-18H2,1-2H3;3,6-7,11,13,15-20,36H,8-10,12,14H2,1-2H3;4-6,9-12,15-19H,3,7-8,13-14H2,1-2H3;2-4,7-10,13-17H,5-6,11-12H2,1H3;3-5,8-11,14-18H,6-7,12-13H2,1-2H3
• InChIKey: RACUQOPPHVARNW-UHFFFAOYSA-N
• XLogP: 23.43
• TPSA: 404.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2485.87
LogP ≤ 5	23.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-butan-2-ylimidazol-2-yl)-2-pyridinyl]-7-(4-cyclopropylimidazol-1-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-hydroxyprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-morpholin-4-ylprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-[1-(1,1,1-trifluoropropan-2-yl)imidazol-2-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 4-[6-(1-butan-2-ylimidazol-2-yl)-2-pyridinyl]-7-(4-cyclopropylimidazol-1-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-hydroxyprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-morpholin-4-ylprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-[1-(1,1,1-trifluoropropan-2-yl)imidazol-2-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 160567535) is 4-[6-(1-butan-2-ylimidazol-2-yl)-2-pyridinyl]-7-(4-cyclopropylimidazol-1-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-hydroxyprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-morpholin-4-ylprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-[1-(1,1,1-trifluoropropan-2-yl)imidazol-2-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for 4-[6-(1-butan-2-ylimidazol-2-yl)-2-pyridinyl]-7-(4-cyclopropylimidazol-1-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-hydroxyprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-morpholin-4-ylprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-[1-(1,1,1-trifluoropropan-2-yl)imidazol-2-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 4-[6-(1-butan-2-ylimidazol-2-yl)-2-pyridinyl]-7-(4-cyclopropylimidazol-1-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-hydroxyprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-morpholin-4-ylprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-[1-(1,1,1-trifluoropropan-2-yl)imidazol-2-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CC(C)n1ccnc1-c1cccc(N2CCOc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2CCc3cc(C#CCN4CCOCC4)c(-n4cnc(C5CC5)c4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2CCc3cc(C#CCO)c(-n4cnc(C5CC5)c4)cc3C2=O)n1.CC(n1ccnc1-c1cccc(N2CCOc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1)C(F)(F)F.CCC(C)n1ccnc1-c1cccc(N2CCOc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1.

What is the InChIKey of 4-[6-(1-butan-2-ylimidazol-2-yl)-2-pyridinyl]-7-(4-cyclopropylimidazol-1-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-hydroxyprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-morpholin-4-ylprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-[1-(1,1,1-trifluoropropan-2-yl)imidazol-2-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is RACUQOPPHVARNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O2.C29H28N6O2.C27H28N6O2.C26H23F3N6O2.C26H26N6O2/c1-23(2)39-14-11-34-32(39)28-6-3-7-31(36-28)40-13-10-25-19-26(5-4-12-37-15-17-42-18-16-37)30(20-27(25)33(40)41)38-21-29(35-22-38)24-8-9-24;1-19(2)34-13-11-30-28(34)24-6-3-7-27(32-24)35-12-10-21-15-22(5-4-14-36)26(16-23(21)29(35)37)33-17-25(31-18-33)20-8-9-20;1-3-18(2)32-12-11-28-26(32)22-5-4-6-25(30-22)33-13-14-35-24-10-9-20(15-21(24)27(33)34)31-16-23(29-17-31)19-7-8-19;1-16(26(27,28)29)34-10-9-30-24(34)20-3-2-4-23(32-20)35-11-12-37-22-8-7-18(13-19(22)25(35)36)33-14-21(31-15-33)17-5-6-17;1-17(2)31-11-10-27-25(31)21-4-3-5-24(29-21)32-12-13-34-23-9-8-19(14-20(23)26(32)33)30-15-22(28-16-30)18-6-7-18/h3,6-7,11,14,19-24H,8-10,12-13,15-18H2,1-2H3;3,6-7,11,13,15-20,36H,8-10,12,14H2,1-2H3;4-6,9-12,15-19H,3,7-8,13-14H2,1-2H3;2-4,7-10,13-17H,5-6,11-12H2,1H3;3-5,8-11,14-18H,6-7,12-13H2,1-2H3.

What are the key properties of 4-[6-(1-butan-2-ylimidazol-2-yl)-2-pyridinyl]-7-(4-cyclopropylimidazol-1-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-hydroxyprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-morpholin-4-ylprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-[1-(1,1,1-trifluoropropan-2-yl)imidazol-2-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?

4-[6-(1-butan-2-ylimidazol-2-yl)-2-pyridinyl]-7-(4-cyclopropylimidazol-1-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-hydroxyprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-morpholin-4-ylprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-[1-(1,1,1-trifluoropropan-2-yl)imidazol-2-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 2485.87 g/mol, XLogP of 23.43, 27 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1-butan-2-ylimidazol-2-yl)-2-pyridinyl]-7-(4-cyclopropylimidazol-1-yl)-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-hydroxyprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-6-(3-morpholin-4-ylprop-1-ynyl)-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-3,4-dihydroisoquinolin-1-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one;7-(4-cyclopropylimidazol-1-yl)-4-[6-[1-(1,1,1-trifluoropropan-2-yl)imidazol-2-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 160567535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).