1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine;1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine;methyl N-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate

C117H132FN25O6 — CID 158101213

About 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine;1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine;methyl N-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate

1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine;1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine;methyl N-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate (PubChem CID 158101213) has the molecular formula C117H132FN25O6 and a molecular weight of 2003.51 g/mol. Its IUPAC name is 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine;1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine;methyl N-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate.

Molecular Properties

• Compound Name: 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine;1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine;methyl N-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
• PubChem CID: 158101213
• Molecular Formula: C117H132FN25O6
• Molecular Weight: 2003.51 g/mol
• Exact Mass: 2002.08
• IUPAC Name: 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine;1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine;methyl N-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
• SMILES: CC1=Nc2cc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc(C)c3C(C)C)CCO4)cnc2C1.CC1=Nc2cc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc(C)c3Cc3ccc(F)cc3)CCO4)ccc2C1.COC(=O)Nc1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5c3CC(C)(C)CC5)CCO4)cc2[nH]1.Cc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
• InChI: InChI=1S/C33H34FN5O.C29H35N7O.C28H34N6O.C27H29N7O3/c1-21-15-26-8-7-25(18-30(26)35-21)24-9-12-31-27(17-24)19-39(13-14-40-31)33-29(16-23-5-10-28(34)11-6-23)22(2)36-32(37-33)20-38(3)4;1-18-31-24-13-20(15-30-27(24)32-18)19-6-7-25-21(12-19)16-36(10-11-37-25)28-22-14-29(2,3)9-8-23(22)33-26(34-28)17-35(4)5;1-17(2)27-19(4)31-26(16-33(5)6)32-28(27)34-9-10-35-25-8-7-20(12-22(25)15-34)21-13-24-23(29-14-21)11-18(3)30-24;1-27(2)7-6-20-19(12-27)24(30-15-29-20)34-8-9-37-22-5-4-16(10-18(22)14-34)17-11-21-23(28-13-17)32-25(31-21)33-26(35)36-3/h5-12,17-18H,13-16,19-20H2,1-4H3;6-7,12-13,15H,8-11,14,16-17H2,1-5H3,(H,30,31,32);7-8,12-14,17H,9-11,15-16H2,1-6H3;4-5,10-11,13,15H,6-9,12,14H2,1-3H3,(H2,28,31,32,33,35)
• InChIKey: FPGWBOTVFROPRM-UHFFFAOYSA-N
• XLogP: 20.58
• TPSA: 321.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.51
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine;1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine;methyl N-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?

The IUPAC name of 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine;1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine;methyl N-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate (CID 158101213) is 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine;1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine;methyl N-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate.

What is the SMILES notation for 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine;1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine;methyl N-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?

The canonical SMILES for 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine;1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine;methyl N-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate is CC1=Nc2cc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc(C)c3C(C)C)CCO4)cnc2C1.CC1=Nc2cc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc(C)c3Cc3ccc(F)cc3)CCO4)ccc2C1.COC(=O)Nc1nc2ncc(-c3ccc4c(c3)CN(c3ncnc5c3CC(C)(C)CC5)CCO4)cc2[nH]1.Cc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1.

What is the InChIKey of 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine;1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine;methyl N-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?

The InChIKey is FPGWBOTVFROPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O.C29H35N7O.C28H34N6O.C27H29N7O3/c1-21-15-26-8-7-25(18-30(26)35-21)24-9-12-31-27(17-24)19-39(13-14-40-31)33-29(16-23-5-10-28(34)11-6-23)22(2)36-32(37-33)20-38(3)4;1-18-31-24-13-20(15-30-27(24)32-18)19-6-7-25-21(12-19)16-36(10-11-37-25)28-22-14-29(2,3)9-8-23(22)33-26(34-28)17-35(4)5;1-17(2)27-19(4)31-26(16-33(5)6)32-28(27)34-9-10-35-25-8-7-20(12-22(25)15-34)21-13-24-23(29-14-21)11-18(3)30-24;1-27(2)7-6-20-19(12-27)24(30-15-29-20)34-8-9-37-22-5-4-16(10-18(22)14-34)17-11-21-23(28-13-17)32-25(31-21)33-26(35)36-3/h5-12,17-18H,13-16,19-20H2,1-4H3;6-7,12-13,15H,8-11,14,16-17H2,1-5H3,(H,30,31,32);7-8,12-14,17H,9-11,15-16H2,1-6H3;4-5,10-11,13,15H,6-9,12,14H2,1-3H3,(H2,28,31,32,33,35).

What are the key properties of 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine;1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine;methyl N-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?

1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine;1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine;methyl N-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate has a molecular weight of 2003.51 g/mol, XLogP of 20.58, 18 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine;1-[5-[(4-fluorophenyl)methyl]-4-methyl-6-[7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-2-yl]-N,N-dimethylmethanamine;methyl N-[6-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate is sourced from PubChem (CID 158101213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).