N-[1-(7-methyl-1,2-benzoxazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(7-methyl-2H-indazol-3-yl)-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepin-9-yl)butan-1-one

C110H120N16O11 — CID 158287568

About N-[1-(7-methyl-1,2-benzoxazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(7-methyl-2H-indazol-3-yl)-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepin-9-yl)butan-1-one

N-[1-(7-methyl-1,2-benzoxazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(7-methyl-2H-indazol-3-yl)-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepin-9-yl)butan-1-one (PubChem CID 158287568) has the molecular formula C110H120N16O11 and a molecular weight of 1842.27 g/mol. Its IUPAC name is N-[1-(7-methyl-1,2-benzoxazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(7-methyl-2H-indazol-3-yl)-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepin-9-yl)butan-1-one.

Molecular Properties

• Compound Name: N-[1-(7-methyl-1,2-benzoxazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(7-methyl-2H-indazol-3-yl)-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepin-9-yl)butan-1-one
• PubChem CID: 158287568
• Molecular Formula: C110H120N16O11
• Molecular Weight: 1842.27 g/mol
• Exact Mass: 1840.93
• IUPAC Name: N-[1-(7-methyl-1,2-benzoxazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(7-methyl-2H-indazol-3-yl)-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepin-9-yl)butan-1-one
• SMILES: Cc1cc2ccccc2c(C(C)(C)CC(=O)c2ccnc3c2OCCNC3)n1.Cc1cc2ccccc2c(C(C)(C)NC(=O)c2cccc3c2OCCNC3)n1.Cc1cc2ccccc2c(C(C)(C)NC(=O)c2nccc3c2OCCNC3)n1.Cc1cccc2c(C(C)(C)CC(=O)c3cccc4c3OCCNC4)[nH]nc12.Cc1cccc2c(C(C)NC(=O)c3cccc4c3OCCNC4)noc12
• InChI: InChI=1S/2C23H25N3O2.C22H24N4O2.C22H25N3O2.C20H21N3O3/c1-15-13-16-7-4-5-9-18(16)21(25-15)23(2,3)26-22(27)19-10-6-8-17-14-24-11-12-28-20(17)19;1-15-12-16-6-4-5-7-17(16)22(26-15)23(2,3)13-20(27)18-8-9-25-19-14-24-10-11-28-21(18)19;1-14-12-15-6-4-5-7-17(15)20(25-14)22(2,3)26-21(27)18-19-16(8-9-24-18)13-23-10-11-28-19;1-14-6-4-9-17-19(14)24-25-21(17)22(2,3)12-18(26)16-8-5-7-15-13-23-10-11-27-20(15)16;1-12-5-3-7-15-17(23-26-18(12)15)13(2)22-20(24)16-8-4-6-14-11-21-9-10-25-19(14)16/h4-10,13,24H,11-12,14H2,1-3H3,(H,26,27);4-9,12,24H,10-11,13-14H2,1-3H3;4-9,12,23H,10-11,13H2,1-3H3,(H,26,27);4-9,23H,10-13H2,1-3H3,(H,24,25);3-8,13,21H,9-11H2,1-2H3,(H,22,24)
• InChIKey: GKYUOEJUMOSKEB-UHFFFAOYSA-N
• XLogP: 17.76
• TPSA: 346.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1842.27
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-methyl-1,2-benzoxazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(7-methyl-2H-indazol-3-yl)-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepin-9-yl)butan-1-one?

The IUPAC name of N-[1-(7-methyl-1,2-benzoxazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(7-methyl-2H-indazol-3-yl)-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepin-9-yl)butan-1-one (CID 158287568) is N-[1-(7-methyl-1,2-benzoxazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(7-methyl-2H-indazol-3-yl)-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepin-9-yl)butan-1-one.

What is the SMILES notation for N-[1-(7-methyl-1,2-benzoxazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(7-methyl-2H-indazol-3-yl)-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepin-9-yl)butan-1-one?

The canonical SMILES for N-[1-(7-methyl-1,2-benzoxazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(7-methyl-2H-indazol-3-yl)-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepin-9-yl)butan-1-one is Cc1cc2ccccc2c(C(C)(C)CC(=O)c2ccnc3c2OCCNC3)n1.Cc1cc2ccccc2c(C(C)(C)NC(=O)c2cccc3c2OCCNC3)n1.Cc1cc2ccccc2c(C(C)(C)NC(=O)c2nccc3c2OCCNC3)n1.Cc1cccc2c(C(C)(C)CC(=O)c3cccc4c3OCCNC4)[nH]nc12.Cc1cccc2c(C(C)NC(=O)c3cccc4c3OCCNC4)noc12.

What is the InChIKey of N-[1-(7-methyl-1,2-benzoxazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(7-methyl-2H-indazol-3-yl)-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepin-9-yl)butan-1-one?

The InChIKey is GKYUOEJUMOSKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25N3O2.C22H24N4O2.C22H25N3O2.C20H21N3O3/c1-15-13-16-7-4-5-9-18(16)21(25-15)23(2,3)26-22(27)19-10-6-8-17-14-24-11-12-28-20(17)19;1-15-12-16-6-4-5-7-17(16)22(26-15)23(2,3)13-20(27)18-8-9-25-19-14-24-10-11-28-21(18)19;1-14-12-15-6-4-5-7-17(15)20(25-14)22(2,3)26-21(27)18-19-16(8-9-24-18)13-23-10-11-28-19;1-14-6-4-9-17-19(14)24-25-21(17)22(2,3)12-18(26)16-8-5-7-15-13-23-10-11-27-20(15)16;1-12-5-3-7-15-17(23-26-18(12)15)13(2)22-20(24)16-8-4-6-14-11-21-9-10-25-19(14)16/h4-10,13,24H,11-12,14H2,1-3H3,(H,26,27);4-9,12,24H,10-11,13-14H2,1-3H3;4-9,12,23H,10-11,13H2,1-3H3,(H,26,27);4-9,23H,10-13H2,1-3H3,(H,24,25);3-8,13,21H,9-11H2,1-2H3,(H,22,24).

What are the key properties of N-[1-(7-methyl-1,2-benzoxazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(7-methyl-2H-indazol-3-yl)-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepin-9-yl)butan-1-one?

N-[1-(7-methyl-1,2-benzoxazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(7-methyl-2H-indazol-3-yl)-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepin-9-yl)butan-1-one has a molecular weight of 1842.27 g/mol, XLogP of 17.76, 17 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(7-methyl-1,2-benzoxazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide;3-methyl-3-(7-methyl-2H-indazol-3-yl)-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;3-methyl-3-(3-methylisoquinolin-1-yl)-1-(2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepin-9-yl)butan-1-one is sourced from PubChem (CID 158287568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).