6-[4-[6-[[4-[7-(2-amino-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]methoxy]-7-methoxyquinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine

C55H48FN11O4 — CID 91127840

About 6-[4-[6-[[4-[7-(2-amino-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]methoxy]-7-methoxyquinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine

6-[4-[6-[[4-[7-(2-amino-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]methoxy]-7-methoxyquinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine (PubChem CID 91127840) has the molecular formula C55H48FN11O4 and a molecular weight of 946.06 g/mol. Its IUPAC name is 6-[4-[6-[[4-[7-(2-amino-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]methoxy]-7-methoxyquinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[4-[6-[[4-[7-(2-amino-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]methoxy]-7-methoxyquinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine
• PubChem CID: 91127840
• Molecular Formula: C55H48FN11O4
• Molecular Weight: 946.06 g/mol
• Exact Mass: 945.39
• IUPAC Name: 6-[4-[6-[[4-[7-(2-amino-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]methoxy]-7-methoxyquinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine
• SMILES: COc1cc2nccc(N3CCOc4ccc(-c5cnc6nc(N)[nH]c6c5)cc4C3)c2cc1OCc1cc(N2CCOc3ccc(-c4ccc5nc(N)[nH]c5c4)cc3C2)c(Cc2ccc(F)cc2)c(C)n1
• InChI: InChI=1S/C55H48FN11O4/c1-31-41(19-32-3-8-39(56)9-4-32)48(67-16-18-70-49-11-6-33(20-37(49)29-67)35-5-10-43-45(22-35)63-54(57)62-43)24-40(61-31)30-71-52-25-42-44(26-51(52)68-2)59-14-13-47(42)66-15-17-69-50-12-7-34(21-38(50)28-66)36-23-46-53(60-27-36)65-55(58)64-46/h3-14,20-27H,15-19,28-30H2,1-2H3,(H3,57,62,63)(H3,58,60,64,65)
• InChIKey: OGHASXWSQWJTHI-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 191.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.06
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-[[4-[7-(2-amino-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]methoxy]-7-methoxyquinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine?

The IUPAC name of 6-[4-[6-[[4-[7-(2-amino-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]methoxy]-7-methoxyquinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine (CID 91127840) is 6-[4-[6-[[4-[7-(2-amino-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]methoxy]-7-methoxyquinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine.

What is the SMILES notation for 6-[4-[6-[[4-[7-(2-amino-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]methoxy]-7-methoxyquinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine?

The canonical SMILES for 6-[4-[6-[[4-[7-(2-amino-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]methoxy]-7-methoxyquinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine is COc1cc2nccc(N3CCOc4ccc(-c5cnc6nc(N)[nH]c6c5)cc4C3)c2cc1OCc1cc(N2CCOc3ccc(-c4ccc5nc(N)[nH]c5c4)cc3C2)c(Cc2ccc(F)cc2)c(C)n1.

What is the InChIKey of 6-[4-[6-[[4-[7-(2-amino-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]methoxy]-7-methoxyquinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine?

The InChIKey is OGHASXWSQWJTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H48FN11O4/c1-31-41(19-32-3-8-39(56)9-4-32)48(67-16-18-70-49-11-6-33(20-37(49)29-67)35-5-10-43-45(22-35)63-54(57)62-43)24-40(61-31)30-71-52-25-42-44(26-51(52)68-2)59-14-13-47(42)66-15-17-69-50-12-7-34(21-38(50)28-66)36-23-46-53(60-27-36)65-55(58)64-46/h3-14,20-27H,15-19,28-30H2,1-2H3,(H3,57,62,63)(H3,58,60,64,65).

What are the key properties of 6-[4-[6-[[4-[7-(2-amino-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]methoxy]-7-methoxyquinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine?

6-[4-[6-[[4-[7-(2-amino-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]methoxy]-7-methoxyquinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine has a molecular weight of 946.06 g/mol, XLogP of 9.70, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-[[4-[7-(2-amino-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]methoxy]-7-methoxyquinolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 91127840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).