3-(4-fluoro-1-methylindazol-3-yl)-3-methyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide;N-[2-(1-methylisoquinolin-4-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-methylphthalazin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

C108H119F2N19O10 — CID 161213317

About 3-(4-fluoro-1-methylindazol-3-yl)-3-methyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide;N-[2-(1-methylisoquinolin-4-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-methylphthalazin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

3-(4-fluoro-1-methylindazol-3-yl)-3-methyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide;N-[2-(1-methylisoquinolin-4-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-methylphthalazin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 161213317) has the molecular formula C108H119F2N19O10 and a molecular weight of 1881.26 g/mol. Its IUPAC name is 3-(4-fluoro-1-methylindazol-3-yl)-3-methyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide;N-[2-(1-methylisoquinolin-4-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-methylphthalazin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

• Compound Name: 3-(4-fluoro-1-methylindazol-3-yl)-3-methyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide;N-[2-(1-methylisoquinolin-4-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-methylphthalazin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
• PubChem CID: 161213317
• Molecular Formula: C108H119F2N19O10
• Molecular Weight: 1881.26 g/mol
• Exact Mass: 1879.94
• IUPAC Name: 3-(4-fluoro-1-methylindazol-3-yl)-3-methyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide;N-[2-(1-methylisoquinolin-4-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-methylphthalazin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
• SMILES: Cc1ncc(C(C)(C)NC(=O)c2cccc3c2OCCNC3)c2ccccc12.Cc1nnc(C(C)(C)NC(=O)c2cccc3c2OCCNC3)c2ccccc12.Cn1nc(C(C)(C)CC(=O)c2cccc3c2OCCNC3)c2c(F)cccc21.Cn1nc(C(C)(C)NC(=O)c2cccc3c2OCCNC3)c2ccc(F)cc21.Cn1nc(C(C)(C)NC(=O)c2cncc3c2OCCNC3)c2ccccc21
• InChI: InChI=1S/C23H25N3O2.C22H24FN3O2.C22H24N4O2.C21H23FN4O2.C20H23N5O2/c1-15-17-8-4-5-9-18(17)20(14-25-15)23(2,3)26-22(27)19-10-6-7-16-13-24-11-12-28-21(16)19;1-22(2,21-19-16(23)8-5-9-17(19)26(3)25-21)12-18(27)15-7-4-6-14-13-24-10-11-28-20(14)15;1-14-16-8-4-5-9-17(16)20(26-25-14)22(2,3)24-21(27)18-10-6-7-15-13-23-11-12-28-19(15)18;1-21(2,19-15-8-7-14(22)11-17(15)26(3)25-19)24-20(27)16-6-4-5-13-12-23-9-10-28-18(13)16;1-20(2,18-14-6-4-5-7-16(14)25(3)24-18)23-19(26)15-12-22-11-13-10-21-8-9-27-17(13)15/h4-10,14,24H,11-13H2,1-3H3,(H,26,27);4-9,24H,10-13H2,1-3H3;4-10,23H,11-13H2,1-3H3,(H,24,27);4-8,11,23H,9-10,12H2,1-3H3,(H,24,27);4-7,11-12,21H,8-10H2,1-3H3,(H,23,26)
• InChIKey: UWNJKOVLCANMJS-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 344.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1881.26
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-1-methylindazol-3-yl)-3-methyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide;N-[2-(1-methylisoquinolin-4-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-methylphthalazin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?

The IUPAC name of 3-(4-fluoro-1-methylindazol-3-yl)-3-methyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide;N-[2-(1-methylisoquinolin-4-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-methylphthalazin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 161213317) is 3-(4-fluoro-1-methylindazol-3-yl)-3-methyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide;N-[2-(1-methylisoquinolin-4-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-methylphthalazin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.

What is the SMILES notation for 3-(4-fluoro-1-methylindazol-3-yl)-3-methyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide;N-[2-(1-methylisoquinolin-4-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-methylphthalazin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?

The canonical SMILES for 3-(4-fluoro-1-methylindazol-3-yl)-3-methyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide;N-[2-(1-methylisoquinolin-4-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-methylphthalazin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is Cc1ncc(C(C)(C)NC(=O)c2cccc3c2OCCNC3)c2ccccc12.Cc1nnc(C(C)(C)NC(=O)c2cccc3c2OCCNC3)c2ccccc12.Cn1nc(C(C)(C)CC(=O)c2cccc3c2OCCNC3)c2c(F)cccc21.Cn1nc(C(C)(C)NC(=O)c2cccc3c2OCCNC3)c2ccc(F)cc21.Cn1nc(C(C)(C)NC(=O)c2cncc3c2OCCNC3)c2ccccc21.

What is the InChIKey of 3-(4-fluoro-1-methylindazol-3-yl)-3-methyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide;N-[2-(1-methylisoquinolin-4-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-methylphthalazin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?

The InChIKey is UWNJKOVLCANMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2.C22H24FN3O2.C22H24N4O2.C21H23FN4O2.C20H23N5O2/c1-15-17-8-4-5-9-18(17)20(14-25-15)23(2,3)26-22(27)19-10-6-7-16-13-24-11-12-28-21(16)19;1-22(2,21-19-16(23)8-5-9-17(19)26(3)25-21)12-18(27)15-7-4-6-14-13-24-10-11-28-20(14)15;1-14-16-8-4-5-9-17(16)20(26-25-14)22(2,3)24-21(27)18-10-6-7-15-13-23-11-12-28-19(15)18;1-21(2,19-15-8-7-14(22)11-17(15)26(3)25-19)24-20(27)16-6-4-5-13-12-23-9-10-28-18(13)16;1-20(2,18-14-6-4-5-7-16(14)25(3)24-18)23-19(26)15-12-22-11-13-10-21-8-9-27-17(13)15/h4-10,14,24H,11-13H2,1-3H3,(H,26,27);4-9,24H,10-13H2,1-3H3;4-10,23H,11-13H2,1-3H3,(H,24,27);4-8,11,23H,9-10,12H2,1-3H3,(H,24,27);4-7,11-12,21H,8-10H2,1-3H3,(H,23,26).

What are the key properties of 3-(4-fluoro-1-methylindazol-3-yl)-3-methyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide;N-[2-(1-methylisoquinolin-4-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-methylphthalazin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?

3-(4-fluoro-1-methylindazol-3-yl)-3-methyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide;N-[2-(1-methylisoquinolin-4-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-methylphthalazin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide has a molecular weight of 1881.26 g/mol, XLogP of 15.50, 16 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoro-1-methylindazol-3-yl)-3-methyl-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)butan-1-one;N-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(1-methylindazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide;N-[2-(1-methylisoquinolin-4-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide;N-[2-(4-methylphthalazin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 161213317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).