11-[(2,5-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-4,5,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12,14,16-heptaen-6-one;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-N-[(4-methylcyclohexyl)methyl]cyclopropanecarboxamide;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-2-(trifluoromethyl)benzamide;formonitrile

C101H80Cl8F3N13O7 — CID 159883959

About 11-[(2,5-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-4,5,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12,14,16-heptaen-6-one;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-N-[(4-methylcyclohexyl)methyl]cyclopropanecarboxamide;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-2-(trifluoromethyl)benzamide;formonitrile

11-[(2,5-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-4,5,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12,14,16-heptaen-6-one;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-N-[(4-methylcyclohexyl)methyl]cyclopropanecarboxamide;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-2-(trifluoromethyl)benzamide;formonitrile (PubChem CID 159883959) has the molecular formula C101H80Cl8F3N13O7 and a molecular weight of 1928.45 g/mol. Its IUPAC name is 11-[(2,5-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-4,5,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12,14,16-heptaen-6-one;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-N-[(4-methylcyclohexyl)methyl]cyclopropanecarboxamide;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-2-(trifluoromethyl)benzamide;formonitrile.

Molecular Properties

• Compound Name: 11-[(2,5-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-4,5,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12,14,16-heptaen-6-one;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-N-[(4-methylcyclohexyl)methyl]cyclopropanecarboxamide;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-2-(trifluoromethyl)benzamide;formonitrile
• PubChem CID: 159883959
• Molecular Formula: C101H80Cl8F3N13O7
• Molecular Weight: 1928.45 g/mol
• Exact Mass: 1923.38
• IUPAC Name: 11-[(2,5-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-4,5,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12,14,16-heptaen-6-one;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-N-[(4-methylcyclohexyl)methyl]cyclopropanecarboxamide;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-2-(trifluoromethyl)benzamide;formonitrile
• SMILES: C#N.CC1CCC(CN(Cc2cc3c4ccccc4n(Cc4cc(Cl)ccc4Cl)c3cn2)C(=O)C2CC2)CC1.O=C(NCc1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)c1ccccc1C(F)(F)F.O=C1OC(O)c2c1ncc1c2c2ccccc2n1Cc1cc(Cl)ccc1Cl.O=c1c2ncc3c(c2cnn1CCO)c1ccccc1n3Cc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C31H33Cl2N3O.C27H18Cl2F3N3O.C22H16Cl2N4O2.C20H12Cl2N2O3.CHN/c1-20-6-8-21(9-7-20)17-35(31(37)22-10-11-22)19-25-15-27-26-4-2-3-5-29(26)36(30(27)16-34-25)18-23-14-24(32)12-13-28(23)33;28-17-9-10-23(29)16(11-17)15-35-24-8-4-2-5-19(24)21-12-18(33-14-25(21)35)13-34-26(36)20-6-1-3-7-22(20)27(30,31)32;23-14-5-6-17(24)13(9-14)12-27-18-4-2-1-3-15(18)20-16-10-26-28(7-8-29)22(30)21(16)25-11-19(20)27;21-11-5-6-13(22)10(7-11)9-24-14-4-2-1-3-12(14)16-15(24)8-23-18-17(16)19(25)27-20(18)26;1-2/h2-5,12-16,20-22H,6-11,17-19H2,1H3;1-12,14H,13,15H2,(H,34,36);1-6,9-11,29H,7-8,12H2;1-8,19,25H,9H2;1H
• InChIKey: NTWVTXDCMGXPKY-UHFFFAOYSA-N
• XLogP: 24.70
• TPSA: 246.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1928.45
LogP ≤ 5	24.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 11-[(2,5-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-4,5,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12,14,16-heptaen-6-one;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-N-[(4-methylcyclohexyl)methyl]cyclopropanecarboxamide;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-2-(trifluoromethyl)benzamide;formonitrile?

The IUPAC name of 11-[(2,5-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-4,5,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12,14,16-heptaen-6-one;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-N-[(4-methylcyclohexyl)methyl]cyclopropanecarboxamide;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-2-(trifluoromethyl)benzamide;formonitrile (CID 159883959) is 11-[(2,5-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-4,5,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12,14,16-heptaen-6-one;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-N-[(4-methylcyclohexyl)methyl]cyclopropanecarboxamide;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-2-(trifluoromethyl)benzamide;formonitrile.

What is the SMILES notation for 11-[(2,5-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-4,5,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12,14,16-heptaen-6-one;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-N-[(4-methylcyclohexyl)methyl]cyclopropanecarboxamide;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-2-(trifluoromethyl)benzamide;formonitrile?

The canonical SMILES for 11-[(2,5-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-4,5,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12,14,16-heptaen-6-one;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-N-[(4-methylcyclohexyl)methyl]cyclopropanecarboxamide;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-2-(trifluoromethyl)benzamide;formonitrile is C#N.CC1CCC(CN(Cc2cc3c4ccccc4n(Cc4cc(Cl)ccc4Cl)c3cn2)C(=O)C2CC2)CC1.O=C(NCc1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1)c1ccccc1C(F)(F)F.O=C1OC(O)c2c1ncc1c2c2ccccc2n1Cc1cc(Cl)ccc1Cl.O=c1c2ncc3c(c2cnn1CCO)c1ccccc1n3Cc1cc(Cl)ccc1Cl.

What is the InChIKey of 11-[(2,5-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-4,5,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12,14,16-heptaen-6-one;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-N-[(4-methylcyclohexyl)methyl]cyclopropanecarboxamide;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-2-(trifluoromethyl)benzamide;formonitrile?

The InChIKey is NTWVTXDCMGXPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O.C27H18Cl2F3N3O.C22H16Cl2N4O2.C20H12Cl2N2O3.CHN/c1-20-6-8-21(9-7-20)17-35(31(37)22-10-11-22)19-25-15-27-26-4-2-3-5-29(26)36(30(27)16-34-25)18-23-14-24(32)12-13-28(23)33;28-17-9-10-23(29)16(11-17)15-35-24-8-4-2-5-19(24)21-12-18(33-14-25(21)35)13-34-26(36)20-6-1-3-7-22(20)27(30,31)32;23-14-5-6-17(24)13(9-14)12-27-18-4-2-1-3-15(18)20-16-10-26-28(7-8-29)22(30)21(16)25-11-19(20)27;21-11-5-6-13(22)10(7-11)9-24-14-4-2-1-3-12(14)16-15(24)8-23-18-17(16)19(25)27-20(18)26;1-2/h2-5,12-16,20-22H,6-11,17-19H2,1H3;1-12,14H,13,15H2,(H,34,36);1-6,9-11,29H,7-8,12H2;1-8,19,25H,9H2;1H.

What are the key properties of 11-[(2,5-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-4,5,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12,14,16-heptaen-6-one;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-N-[(4-methylcyclohexyl)methyl]cyclopropanecarboxamide;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-2-(trifluoromethyl)benzamide;formonitrile?

11-[(2,5-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-4,5,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12,14,16-heptaen-6-one;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-N-[(4-methylcyclohexyl)methyl]cyclopropanecarboxamide;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-2-(trifluoromethyl)benzamide;formonitrile has a molecular weight of 1928.45 g/mol, XLogP of 24.70, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(2,5-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-4,5,8,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12,14,16-heptaen-6-one;10-[(2,5-dichlorophenyl)methyl]-3-hydroxy-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-N-[(4-methylcyclohexyl)methyl]cyclopropanecarboxamide;N-[[9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]-2-(trifluoromethyl)benzamide;formonitrile is sourced from PubChem (CID 159883959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).