1-(4-chloro-3-fluorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide

C147H155Cl5F4N12O18S — CID 159666792

About 1-(4-chloro-3-fluorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide

1-(4-chloro-3-fluorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 159666792) has the molecular formula C147H155Cl5F4N12O18S and a molecular weight of 2663.25 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

• Compound Name: 1-(4-chloro-3-fluorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide
• PubChem CID: 159666792
• Molecular Formula: C147H155Cl5F4N12O18S
• Molecular Weight: 2663.25 g/mol
• Exact Mass: 2658.97
• IUPAC Name: 1-(4-chloro-3-fluorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide
• SMILES: CNc1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)cc1.COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)c(F)c1)N(c1ccc(N(C)C)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C(=O)C(F)(F)F)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(Cn3ccnc3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCS(=O)(=O)CC4)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C37H46ClN3O5S.C29H28ClN3O3.C28H26ClF3N2O4.C27H28ClFN2O3.C26H27ClN2O3/c1-25(2)46-35-23-33-28(21-34(35)45-4)22-36(42)41(37(33)27-7-9-29(38)10-8-27)32-15-13-30(14-16-32)39(3)24-26-5-11-31(12-6-26)40-17-19-47(43,44)20-18-40;1-19(2)36-27-16-25-22(14-26(27)35-3)15-28(34)33(29(25)21-6-8-23(30)9-7-21)24-10-4-20(5-11-24)17-32-13-12-31-18-32;1-16(2)38-24-15-22-18(13-23(24)37-4)14-25(35)34(26(22)17-5-7-19(29)8-6-17)21-11-9-20(10-12-21)33(3)27(36)28(30,31)32;1-16(2)34-25-15-21-18(13-24(25)33-5)14-26(32)31(20-9-7-19(8-10-20)30(3)4)27(21)17-6-11-22(28)23(29)12-17;1-16(2)32-24-15-22-18(13-23(24)31-4)14-25(30)29(21-11-9-20(28-3)10-12-21)26(22)17-5-7-19(27)8-6-17/h7-10,13-16,21,23,25-26,31,37H,5-6,11-12,17-20,22,24H2,1-4H3;4-14,16,18-19,29H,15,17H2,1-3H3;5-13,15-16,26H,14H2,1-4H3;6-13,15-16,27H,14H2,1-5H3;5-13,15-16,26,28H,14H2,1-4H3/t26?,31?,37-;29-;;;/m00.../s1
• InChIKey: MTMVLLJMINXGKR-QRJPRYMYSA-N
• XLogP: 30.81
• TPSA: 287.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2663.25
LogP ≤ 5	30.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide?

The IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide (CID 159666792) is 1-(4-chloro-3-fluorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide.

What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide?

The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide is CNc1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3C2c2ccc(Cl)cc2)cc1.COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)c(F)c1)N(c1ccc(N(C)C)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C(=O)C(F)(F)F)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(Cn3ccnc3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCS(=O)(=O)CC4)CC3)cc1)C(=O)C2.

What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide?

The InChIKey is MTMVLLJMINXGKR-QRJPRYMYSA-N. The full InChI is InChI=1S/C37H46ClN3O5S.C29H28ClN3O3.C28H26ClF3N2O4.C27H28ClFN2O3.C26H27ClN2O3/c1-25(2)46-35-23-33-28(21-34(35)45-4)22-36(42)41(37(33)27-7-9-29(38)10-8-27)32-15-13-30(14-16-32)39(3)24-26-5-11-31(12-6-26)40-17-19-47(43,44)20-18-40;1-19(2)36-27-16-25-22(14-26(27)35-3)15-28(34)33(29(25)21-6-8-23(30)9-7-21)24-10-4-20(5-11-24)17-32-13-12-31-18-32;1-16(2)38-24-15-22-18(13-23(24)37-4)14-25(35)34(26(22)17-5-7-19(29)8-6-17)21-11-9-20(10-12-21)33(3)27(36)28(30,31)32;1-16(2)34-25-15-21-18(13-24(25)33-5)14-26(32)31(20-9-7-19(8-10-20)30(3)4)27(21)17-6-11-22(28)23(29)12-17;1-16(2)32-24-15-22-18(13-23(24)31-4)14-25(30)29(21-11-9-20(28-3)10-12-21)26(22)17-5-7-19(27)8-6-17/h7-10,13-16,21,23,25-26,31,37H,5-6,11-12,17-20,22,24H2,1-4H3;4-14,16,18-19,29H,15,17H2,1-3H3;5-13,15-16,26H,14H2,1-4H3;6-13,15-16,27H,14H2,1-5H3;5-13,15-16,26,28H,14H2,1-4H3/t26?,31?,37-;29-;;;/m00.../s1.

What are the key properties of 1-(4-chloro-3-fluorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide?

1-(4-chloro-3-fluorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 2663.25 g/mol, XLogP of 30.81, 34 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-fluorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 159666792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).