[2-[4-[[2-fluoro-4-[1-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-2-yl]phenyl]methyl]phenyl]azepan-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C62H65FN8O4 — CID 123513772

About [2-[4-[[2-fluoro-4-[1-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-2-yl]phenyl]methyl]phenyl]azepan-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[2-[4-[[2-fluoro-4-[1-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-2-yl]phenyl]methyl]phenyl]azepan-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 123513772) has the molecular formula C62H65FN8O4 and a molecular weight of 1005.25 g/mol. Its IUPAC name is [2-[4-[[2-fluoro-4-[1-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-2-yl]phenyl]methyl]phenyl]azepan-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

• Compound Name: [2-[4-[[2-fluoro-4-[1-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-2-yl]phenyl]methyl]phenyl]azepan-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• PubChem CID: 123513772
• Molecular Formula: C62H65FN8O4
• Molecular Weight: 1005.25 g/mol
• Exact Mass: 1004.51
• IUPAC Name: [2-[4-[[2-fluoro-4-[1-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-2-yl]phenyl]methyl]phenyl]azepan-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• SMILES: Cc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CCCCCC3c3ccc(Cc5ccc(C6CCCCN6C(=O)N6CCOc7c(C)cc(-c8ccc9nc(C)[nH]c9c8)cc7C6)cc5F)cc3)CCO4)cc2[nH]1
• InChI: InChI=1S/C62H65FN8O4/c1-38-28-48(44-18-20-53-55(34-44)66-40(3)64-53)31-50-36-68(24-26-74-59(38)50)61(72)70-22-8-5-6-10-57(70)43-14-12-42(13-15-43)30-46-16-17-47(33-52(46)63)58-11-7-9-23-71(58)62(73)69-25-27-75-60-39(2)29-49(32-51(60)37-69)45-19-21-54-56(35-45)67-41(4)65-54/h12-21,28-29,31-35,57-58H,5-11,22-27,30,36-37H2,1-4H3,(H,64,66)(H,65,67)
• InChIKey: PFGAIFKJZXATAI-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 122.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.25
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-fluoro-4-[1-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-2-yl]phenyl]methyl]phenyl]azepan-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The IUPAC name of [2-[4-[[2-fluoro-4-[1-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-2-yl]phenyl]methyl]phenyl]azepan-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 123513772) is [2-[4-[[2-fluoro-4-[1-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-2-yl]phenyl]methyl]phenyl]azepan-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

What is the SMILES notation for [2-[4-[[2-fluoro-4-[1-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-2-yl]phenyl]methyl]phenyl]azepan-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The canonical SMILES for [2-[4-[[2-fluoro-4-[1-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-2-yl]phenyl]methyl]phenyl]azepan-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CCCCCC3c3ccc(Cc5ccc(C6CCCCN6C(=O)N6CCOc7c(C)cc(-c8ccc9nc(C)[nH]c9c8)cc7C6)cc5F)cc3)CCO4)cc2[nH]1.

What is the InChIKey of [2-[4-[[2-fluoro-4-[1-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-2-yl]phenyl]methyl]phenyl]azepan-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The InChIKey is PFGAIFKJZXATAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H65FN8O4/c1-38-28-48(44-18-20-53-55(34-44)66-40(3)64-53)31-50-36-68(24-26-74-59(38)50)61(72)70-22-8-5-6-10-57(70)43-14-12-42(13-15-43)30-46-16-17-47(33-52(46)63)58-11-7-9-23-71(58)62(73)69-25-27-75-60-39(2)29-49(32-51(60)37-69)45-19-21-54-56(35-45)67-41(4)65-54/h12-21,28-29,31-35,57-58H,5-11,22-27,30,36-37H2,1-4H3,(H,64,66)(H,65,67).

What are the key properties of [2-[4-[[2-fluoro-4-[1-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-2-yl]phenyl]methyl]phenyl]azepan-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

[2-[4-[[2-fluoro-4-[1-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-2-yl]phenyl]methyl]phenyl]azepan-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 1005.25 g/mol, XLogP of 13.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[2-fluoro-4-[1-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-2-yl]phenyl]methyl]phenyl]azepan-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 123513772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).