4-[7-(2-ethylimino-1,3-dihydroindol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine;5-[(4-fluorophenyl)methyl]-4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;1-[4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine;4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;4-methyl-6-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-prop-2-enylpyrimidin-2-amine

C137H144FN27O6 — CID 157496583

About 4-[7-(2-ethylimino-1,3-dihydroindol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine;5-[(4-fluorophenyl)methyl]-4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;1-[4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine;4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;4-methyl-6-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-prop-2-enylpyrimidin-2-amine

4-[7-(2-ethylimino-1,3-dihydroindol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine;5-[(4-fluorophenyl)methyl]-4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;1-[4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine;4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;4-methyl-6-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-prop-2-enylpyrimidin-2-amine (PubChem CID 157496583) has the molecular formula C137H144FN27O6 and a molecular weight of 2283.84 g/mol. Its IUPAC name is 4-[7-(2-ethylimino-1,3-dihydroindol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine;5-[(4-fluorophenyl)methyl]-4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;1-[4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine;4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;4-methyl-6-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-prop-2-enylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[7-(2-ethylimino-1,3-dihydroindol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine;5-[(4-fluorophenyl)methyl]-4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;1-[4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine;4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;4-methyl-6-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-prop-2-enylpyrimidin-2-amine
• PubChem CID: 157496583
• Molecular Formula: C137H144FN27O6
• Molecular Weight: 2283.84 g/mol
• Exact Mass: 2282.18
• IUPAC Name: 4-[7-(2-ethylimino-1,3-dihydroindol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine;5-[(4-fluorophenyl)methyl]-4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;1-[4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine;4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;4-methyl-6-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-prop-2-enylpyrimidin-2-amine
• SMILES: C=CCc1c(C)nc(N)nc1N1CCOc2c(C)cc(-c3ccc4nc(C)[nH]c4c3)cc2C1.CC/N=C1\Cc2ccc(-c3cc(C)c4c(c3)CN(c3nc(N)nc(C)c3C(C)C)CCO4)cc2N1.COc1ccc2c(N3CCOc4c(C)cc(-c5ccc6c(c5)N=CC6)cc4C3)nc(CN(C)C)nc2c1.Cc1cc(-c2ccc3c(c2)N=CC3)cc2c1OCCN(c1nc(N)nc(C)c1Cc1ccc(F)cc1)C2.Cc1cc(N2CCOc3c(C)cc(-c4ccc5c(c4)N=CC5)cc3C2)nc(N)n1
• InChI: InChI=1S/C30H28FN5O.C30H31N5O2.C28H34N6O.C26H28N6O.C23H23N5O/c1-18-13-23(22-6-5-21-9-10-33-27(21)16-22)15-24-17-36(11-12-37-28(18)24)29-26(19(2)34-30(32)35-29)14-20-3-7-25(31)8-4-20;1-19-13-22(21-6-5-20-9-10-31-26(20)15-21)14-23-17-35(11-12-37-29(19)23)30-25-8-7-24(36-4)16-27(25)32-28(33-30)18-34(2)3;1-6-30-24-14-20-8-7-19(13-23(20)32-24)21-11-17(4)26-22(12-21)15-34(9-10-35-26)27-25(16(2)3)18(5)31-28(29)33-27;1-5-6-21-16(3)28-26(27)31-25(21)32-9-10-33-24-15(2)11-19(12-20(24)14-32)18-7-8-22-23(13-18)30-17(4)29-22;1-14-9-18(17-4-3-16-5-6-25-20(16)12-17)11-19-13-28(7-8-29-22(14)19)21-10-15(2)26-23(24)27-21/h3-8,10,13,15-16H,9,11-12,14,17H2,1-2H3,(H2,32,34,35);5-8,10,13-16H,9,11-12,17-18H2,1-4H3;7-8,11-13,16H,6,9-10,14-15H2,1-5H3,(H,30,32)(H2,29,31,33);5,7-8,11-13H,1,6,9-10,14H2,2-4H3,(H,29,30)(H2,27,28,31);3-4,6,9-12H,5,7-8,13H2,1-2H3,(H2,24,26,27)
• InChIKey: BXXGAYLWHDDOLR-UHFFFAOYSA-N
• XLogP: 24.97
• TPSA: 397.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2283.84
LogP ≤ 5	24.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-ethylimino-1,3-dihydroindol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine;5-[(4-fluorophenyl)methyl]-4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;1-[4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine;4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;4-methyl-6-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-prop-2-enylpyrimidin-2-amine?

The IUPAC name of 4-[7-(2-ethylimino-1,3-dihydroindol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine;5-[(4-fluorophenyl)methyl]-4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;1-[4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine;4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;4-methyl-6-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-prop-2-enylpyrimidin-2-amine (CID 157496583) is 4-[7-(2-ethylimino-1,3-dihydroindol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine;5-[(4-fluorophenyl)methyl]-4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;1-[4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine;4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;4-methyl-6-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-prop-2-enylpyrimidin-2-amine.

What is the SMILES notation for 4-[7-(2-ethylimino-1,3-dihydroindol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine;5-[(4-fluorophenyl)methyl]-4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;1-[4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine;4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;4-methyl-6-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-prop-2-enylpyrimidin-2-amine?

The canonical SMILES for 4-[7-(2-ethylimino-1,3-dihydroindol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine;5-[(4-fluorophenyl)methyl]-4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;1-[4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine;4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;4-methyl-6-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-prop-2-enylpyrimidin-2-amine is C=CCc1c(C)nc(N)nc1N1CCOc2c(C)cc(-c3ccc4nc(C)[nH]c4c3)cc2C1.CC/N=C1\Cc2ccc(-c3cc(C)c4c(c3)CN(c3nc(N)nc(C)c3C(C)C)CCO4)cc2N1.COc1ccc2c(N3CCOc4c(C)cc(-c5ccc6c(c5)N=CC6)cc4C3)nc(CN(C)C)nc2c1.Cc1cc(-c2ccc3c(c2)N=CC3)cc2c1OCCN(c1nc(N)nc(C)c1Cc1ccc(F)cc1)C2.Cc1cc(N2CCOc3c(C)cc(-c4ccc5c(c4)N=CC5)cc3C2)nc(N)n1.

What is the InChIKey of 4-[7-(2-ethylimino-1,3-dihydroindol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine;5-[(4-fluorophenyl)methyl]-4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;1-[4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine;4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;4-methyl-6-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-prop-2-enylpyrimidin-2-amine?

The InChIKey is BXXGAYLWHDDOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O.C30H31N5O2.C28H34N6O.C26H28N6O.C23H23N5O/c1-18-13-23(22-6-5-21-9-10-33-27(21)16-22)15-24-17-36(11-12-37-28(18)24)29-26(19(2)34-30(32)35-29)14-20-3-7-25(31)8-4-20;1-19-13-22(21-6-5-20-9-10-31-26(20)15-21)14-23-17-35(11-12-37-29(19)23)30-25-8-7-24(36-4)16-27(25)32-28(33-30)18-34(2)3;1-6-30-24-14-20-8-7-19(13-23(20)32-24)21-11-17(4)26-22(12-21)15-34(9-10-35-26)27-25(16(2)3)18(5)31-28(29)33-27;1-5-6-21-16(3)28-26(27)31-25(21)32-9-10-33-24-15(2)11-19(12-20(24)14-32)18-7-8-22-23(13-18)30-17(4)29-22;1-14-9-18(17-4-3-16-5-6-25-20(16)12-17)11-19-13-28(7-8-29-22(14)19)21-10-15(2)26-23(24)27-21/h3-8,10,13,15-16H,9,11-12,14,17H2,1-2H3,(H2,32,34,35);5-8,10,13-16H,9,11-12,17-18H2,1-4H3;7-8,11-13,16H,6,9-10,14-15H2,1-5H3,(H,30,32)(H2,29,31,33);5,7-8,11-13H,1,6,9-10,14H2,2-4H3,(H,29,30)(H2,27,28,31);3-4,6,9-12H,5,7-8,13H2,1-2H3,(H2,24,26,27).

What are the key properties of 4-[7-(2-ethylimino-1,3-dihydroindol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine;5-[(4-fluorophenyl)methyl]-4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;1-[4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine;4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;4-methyl-6-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-prop-2-enylpyrimidin-2-amine?

4-[7-(2-ethylimino-1,3-dihydroindol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine;5-[(4-fluorophenyl)methyl]-4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;1-[4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine;4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;4-methyl-6-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-prop-2-enylpyrimidin-2-amine has a molecular weight of 2283.84 g/mol, XLogP of 24.97, 19 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(2-ethylimino-1,3-dihydroindol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methyl-5-propan-2-ylpyrimidin-2-amine;5-[(4-fluorophenyl)methyl]-4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;1-[4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7-methoxyquinazolin-2-yl]-N,N-dimethylmethanamine;4-[7-(3H-indol-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-amine;4-methyl-6-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-prop-2-enylpyrimidin-2-amine is sourced from PubChem (CID 157496583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).