1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol;1-(4-fluorophenyl)-2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)ethanol;2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-phenylethanol

C68H76ClF4N11O3 — CID 158279853

About 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol;1-(4-fluorophenyl)-2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)ethanol;2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-phenylethanol

1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol;1-(4-fluorophenyl)-2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)ethanol;2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-phenylethanol (PubChem CID 158279853) has the molecular formula C68H76ClF4N11O3 and a molecular weight of 1206.87 g/mol. Its IUPAC name is 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol;1-(4-fluorophenyl)-2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)ethanol;2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-phenylethanol.

Molecular Properties

• Compound Name: 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol;1-(4-fluorophenyl)-2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)ethanol;2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-phenylethanol
• PubChem CID: 158279853
• Molecular Formula: C68H76ClF4N11O3
• Molecular Weight: 1206.87 g/mol
• Exact Mass: 1205.58
• IUPAC Name: 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol;1-(4-fluorophenyl)-2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)ethanol;2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-phenylethanol
• SMILES: CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCCN1CC2)c1ccc(C(F)(F)F)cc1.Cc1cnc2c(n1)c1c(n2CC(O)c2ccc(F)cc2)CCN2CCCCC12.Cc1cnc2c(n1)c1c(n2CC(O)c2ccccc2)CCN2CCCCC12
• InChI: InChI=1S/C24H25ClF3N3O.C22H25FN4O.C22H26N4O/c1-23(32,15-5-7-16(8-6-15)24(26,27)28)14-31-20-9-11-30-10-3-2-4-19(30)21(20)18-12-17(25)13-29-22(18)31;1-14-12-24-22-21(25-14)20-17-4-2-3-10-26(17)11-9-18(20)27(22)13-19(28)15-5-7-16(23)8-6-15;1-15-13-23-22-21(24-15)20-17-9-5-6-11-25(17)12-10-18(20)26(22)14-19(27)16-7-3-2-4-8-16/h5-8,12-13,19,32H,2-4,9-11,14H2,1H3;5-8,12,17,19,28H,2-4,9-11,13H2,1H3;2-4,7-8,13,17,19,27H,5-6,9-12,14H2,1H3
• InChIKey: GKBRFWGOESHRGN-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 149.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.87
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol;1-(4-fluorophenyl)-2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)ethanol;2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-phenylethanol?

The IUPAC name of 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol;1-(4-fluorophenyl)-2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)ethanol;2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-phenylethanol (CID 158279853) is 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol;1-(4-fluorophenyl)-2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)ethanol;2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-phenylethanol.

What is the SMILES notation for 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol;1-(4-fluorophenyl)-2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)ethanol;2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-phenylethanol?

The canonical SMILES for 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol;1-(4-fluorophenyl)-2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)ethanol;2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-phenylethanol is CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCCN1CC2)c1ccc(C(F)(F)F)cc1.Cc1cnc2c(n1)c1c(n2CC(O)c2ccc(F)cc2)CCN2CCCCC12.Cc1cnc2c(n1)c1c(n2CC(O)c2ccccc2)CCN2CCCCC12.

What is the InChIKey of 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol;1-(4-fluorophenyl)-2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)ethanol;2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-phenylethanol?

The InChIKey is GKBRFWGOESHRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O.C22H25FN4O.C22H26N4O/c1-23(32,15-5-7-16(8-6-15)24(26,27)28)14-31-20-9-11-30-10-3-2-4-19(30)21(20)18-12-17(25)13-29-22(18)31;1-14-12-24-22-21(25-14)20-17-4-2-3-10-26(17)11-9-18(20)27(22)13-19(28)15-5-7-16(23)8-6-15;1-15-13-23-22-21(24-15)20-17-9-5-6-11-25(17)12-10-18(20)26(22)14-19(27)16-7-3-2-4-8-16/h5-8,12-13,19,32H,2-4,9-11,14H2,1H3;5-8,12,17,19,28H,2-4,9-11,13H2,1H3;2-4,7-8,13,17,19,27H,5-6,9-12,14H2,1H3.

What are the key properties of 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol;1-(4-fluorophenyl)-2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)ethanol;2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-phenylethanol?

1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol;1-(4-fluorophenyl)-2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)ethanol;2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-phenylethanol has a molecular weight of 1206.87 g/mol, XLogP of 12.95, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(15-chloro-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol;1-(4-fluorophenyl)-2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)ethanol;2-(15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)-1-phenylethanol is sourced from PubChem (CID 158279853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).