8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;12,24-dimethyl-5,18,20-trioxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaene;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;methane;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one

C138H157F5N20O18 — CID 162214082

About 8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;12,24-dimethyl-5,18,20-trioxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaene;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;methane;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one

8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;12,24-dimethyl-5,18,20-trioxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaene;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;methane;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one (PubChem CID 162214082) has the molecular formula C138H157F5N20O18 and a molecular weight of 2478.89 g/mol. Its IUPAC name is 8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;12,24-dimethyl-5,18,20-trioxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaene;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;methane;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one.

Molecular Properties

• Compound Name: 8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;12,24-dimethyl-5,18,20-trioxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaene;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;methane;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one
• PubChem CID: 162214082
• Molecular Formula: C138H157F5N20O18
• Molecular Weight: 2478.89 g/mol
• Exact Mass: 2477.19
• IUPAC Name: 8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;12,24-dimethyl-5,18,20-trioxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaene;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;methane;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one
• SMILES: C.CC(F)(F)Oc1ccc2[nH]c3c(c2c1)CNCC3.CC1Cc2cc3c(cc2C2C1c1ccc4c(c1CN2C)OCO4)OCC3.CCOC(=O)C1=C(C)OC2C1Nc1ccccc1N2CC.CN1C(=O)c2cccc(N(C)C)c2C1=O.COc1ccc2[nH]c3c(c2c1)CC(C)NC3=O.COc1ccc2c(c1)c(C)c(C)n2CCc1ccc(C)nc1.Cc1cc(N2CCNCC2)nc(-c2ccccc2C)n1.O=C(Nc1ccc(N2CCOCC2)cc1)C1=COCCO1.O=C1NC(c2ccccc2)(C(F)(F)F)OC2=NCCN12
• InChI: InChI=1S/C22H23NO3.C19H22N2O.C16H20N4.C16H20N2O3.C15H18N2O4.C13H14F2N2O.C13H14N2O2.C12H10F3N3O2.C11H12N2O2.CH4/c1-12-7-14-8-13-5-6-24-19(13)9-16(14)21-20(12)15-3-4-18-22(26-11-25-18)17(15)10-23(21)2;1-13-5-6-16(12-20-13)9-10-21-15(3)14(2)18-11-17(22-4)7-8-19(18)21;1-12-5-3-4-6-14(12)16-18-13(2)11-15(19-16)20-9-7-17-8-10-20;1-4-18-12-9-7-6-8-11(12)17-14-13(16(19)20-5-2)10(3)21-15(14)18;18-15(14-11-20-9-10-21-14)16-12-1-3-13(4-2-12)17-5-7-19-8-6-17;1-13(14,15)18-8-2-3-11-9(6-8)10-7-16-5-4-12(10)17-11;1-7-5-10-9-6-8(17-2)3-4-11(9)15-12(10)13(16)14-7;13-12(14,15)11(8-4-2-1-3-5-8)17-9(19)18-7-6-16-10(18)20-11;1-12(2)8-6-4-5-7-9(8)11(15)13(3)10(7)14;/h3-4,8-9,12,20-21H,5-7,10-11H2,1-2H3;5-8,11-12H,9-10H2,1-4H3;3-6,11,17H,7-10H2,1-2H3;6-9,14-15,17H,4-5H2,1-3H3;1-4,11H,5-10H2,(H,16,18);2-3,6,16-17H,4-5,7H2,1H3;3-4,6-7,15H,5H2,1-2H3,(H,14,16);1-5H,6-7H2,(H,17,19);4-6H,1-3H3;1H4
• InChIKey: ZTFVSZFTURAIEZ-UHFFFAOYSA-N
• XLogP: 22.13
• TPSA: 395.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2478.89
LogP ≤ 5	22.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;12,24-dimethyl-5,18,20-trioxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaene;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;methane;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one?

The IUPAC name of 8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;12,24-dimethyl-5,18,20-trioxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaene;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;methane;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one (CID 162214082) is 8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;12,24-dimethyl-5,18,20-trioxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaene;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;methane;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one.

What is the SMILES notation for 8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;12,24-dimethyl-5,18,20-trioxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaene;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;methane;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one?

The canonical SMILES for 8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;12,24-dimethyl-5,18,20-trioxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaene;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;methane;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one is C.CC(F)(F)Oc1ccc2[nH]c3c(c2c1)CNCC3.CC1Cc2cc3c(cc2C2C1c1ccc4c(c1CN2C)OCO4)OCC3.CCOC(=O)C1=C(C)OC2C1Nc1ccccc1N2CC.CN1C(=O)c2cccc(N(C)C)c2C1=O.COc1ccc2[nH]c3c(c2c1)CC(C)NC3=O.COc1ccc2c(c1)c(C)c(C)n2CCc1ccc(C)nc1.Cc1cc(N2CCNCC2)nc(-c2ccccc2C)n1.O=C(Nc1ccc(N2CCOCC2)cc1)C1=COCCO1.O=C1NC(c2ccccc2)(C(F)(F)F)OC2=NCCN12.

What is the InChIKey of 8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;12,24-dimethyl-5,18,20-trioxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaene;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;methane;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one?

The InChIKey is ZTFVSZFTURAIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3.C19H22N2O.C16H20N4.C16H20N2O3.C15H18N2O4.C13H14F2N2O.C13H14N2O2.C12H10F3N3O2.C11H12N2O2.CH4/c1-12-7-14-8-13-5-6-24-19(13)9-16(14)21-20(12)15-3-4-18-22(26-11-25-18)17(15)10-23(21)2;1-13-5-6-16(12-20-13)9-10-21-15(3)14(2)18-11-17(22-4)7-8-19(18)21;1-12-5-3-4-6-14(12)16-18-13(2)11-15(19-16)20-9-7-17-8-10-20;1-4-18-12-9-7-6-8-11(12)17-14-13(16(19)20-5-2)10(3)21-15(14)18;18-15(14-11-20-9-10-21-14)16-12-1-3-13(4-2-12)17-5-7-19-8-6-17;1-13(14,15)18-8-2-3-11-9(6-8)10-7-16-5-4-12(10)17-11;1-7-5-10-9-6-8(17-2)3-4-11(9)15-12(10)13(16)14-7;13-12(14,15)11(8-4-2-1-3-5-8)17-9(19)18-7-6-16-10(18)20-11;1-12(2)8-6-4-5-7-9(8)11(15)13(3)10(7)14;/h3-4,8-9,12,20-21H,5-7,10-11H2,1-2H3;5-8,11-12H,9-10H2,1-4H3;3-6,11,17H,7-10H2,1-2H3;6-9,14-15,17H,4-5H2,1-3H3;1-4,11H,5-10H2,(H,16,18);2-3,6,16-17H,4-5,7H2,1H3;3-4,6-7,15H,5H2,1-2H3,(H,14,16);1-5H,6-7H2,(H,17,19);4-6H,1-3H3;1H4.

What are the key properties of 8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;12,24-dimethyl-5,18,20-trioxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaene;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;methane;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one?

8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;12,24-dimethyl-5,18,20-trioxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaene;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;methane;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one has a molecular weight of 2478.89 g/mol, XLogP of 22.13, 17 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;12,24-dimethyl-5,18,20-trioxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaene;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;methane;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one is sourced from PubChem (CID 162214082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).