8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;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

C84H98F2N14O12 — CID 158966650

About 8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;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

8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;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 (PubChem CID 158966650) has the molecular formula C84H98F2N14O12 and a molecular weight of 1533.79 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;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;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.

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;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;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
• PubChem CID: 158966650
• Molecular Formula: C84H98F2N14O12
• Molecular Weight: 1533.79 g/mol
• Exact Mass: 1532.75
• IUPAC Name: 8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;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
• SMILES: CC(F)(F)Oc1ccc2[nH]c3c(c2c1)CNCC3.CCOC(=O)C1=C(C)OC2C1Nc1ccccc1N2CC.CN1C(=O)c2cccc(N(C)C)c2C1=O.COc1ccc2[nH]c3c(c2c1)CC(C)NC3=O.Cc1cc(N2CCNCC2)nc(-c2ccccc2C)n1.O=C(Nc1ccc(N2CCOCC2)cc1)C1=COCCO1
• InChI: InChI=1S/C16H20N4.C16H20N2O3.C15H18N2O4.C13H14F2N2O.C13H14N2O2.C11H12N2O2/c1-12-5-3-4-6-14(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;1-12(2)8-6-4-5-7-9(8)11(15)13(3)10(7)14/h3-6,11,17H,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);4-6H,1-3H3
• InChIKey: JNHCYFHDAZJOQO-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 283.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1533.79
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;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?

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;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;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 (CID 158966650) is 8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;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.

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;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;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?

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;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;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 is CC(F)(F)Oc1ccc2[nH]c3c(c2c1)CNCC3.CCOC(=O)C1=C(C)OC2C1Nc1ccccc1N2CC.CN1C(=O)c2cccc(N(C)C)c2C1=O.COc1ccc2[nH]c3c(c2c1)CC(C)NC3=O.Cc1cc(N2CCNCC2)nc(-c2ccccc2C)n1.O=C(Nc1ccc(N2CCOCC2)cc1)C1=COCCO1.

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;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;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?

The InChIKey is JNHCYFHDAZJOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4.C16H20N2O3.C15H18N2O4.C13H14F2N2O.C13H14N2O2.C11H12N2O2/c1-12-5-3-4-6-14(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;1-12(2)8-6-4-5-7-9(8)11(15)13(3)10(7)14/h3-6,11,17H,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);4-6H,1-3H3.

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;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;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?

8-(1,1-difluoroethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;4-(dimethylamino)-2-methylisoindole-1,3-dione;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;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 has a molecular weight of 1533.79 g/mol, XLogP of 11.65, 12 rotatable bonds, 7 hydrogen bond donors, and 21 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;ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;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 is sourced from PubChem (CID 158966650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).