1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-fluorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol

C90H99ClF4N12O5 — CID 158220438

About 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-fluorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol

1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-fluorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 158220438) has the molecular formula C90H99ClF4N12O5 and a molecular weight of 1540.31 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-fluorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-fluorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
• PubChem CID: 158220438
• Molecular Formula: C90H99ClF4N12O5
• Molecular Weight: 1540.31 g/mol
• Exact Mass: 1538.75
• IUPAC Name: 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-fluorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
• SMILES: COc1ccc(C(O)Cn2c3c(c4cc(C)cnc42)C2CCCN2CC3)cc1.Cc1cnc2c(c1)c1c(n2CC(O)c2ccc(C(F)(F)F)cc2)CCN2CCCC12.Cc1cnc2c(c1)c1c(n2CC(O)c2ccc(Cl)cc2)CCN2CCCC12.Cc1cnc2c(c1)c1c(n2CC(O)c2ccc(F)cc2)CCN2CCCC12
• InChI: InChI=1S/C23H24F3N3O.C23H27N3O2.C22H24ClN3O.C22H24FN3O/c1-14-11-17-21-18-3-2-9-28(18)10-8-19(21)29(22(17)27-12-14)13-20(30)15-4-6-16(7-5-15)23(24,25)26;1-15-12-18-22-19-4-3-10-25(19)11-9-20(22)26(23(18)24-13-15)14-21(27)16-5-7-17(28-2)8-6-16;2*1-14-11-17-21-18-3-2-9-25(18)10-8-19(21)26(22(17)24-12-14)13-20(27)15-4-6-16(23)7-5-15/h4-7,11-12,18,20,30H,2-3,8-10,13H2,1H3;5-8,12-13,19,21,27H,3-4,9-11,14H2,1-2H3;2*4-7,11-12,18,20,27H,2-3,8-10,13H2,1H3
• InChIKey: GDEGIURCRAIIDG-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 174.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1540.31
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-fluorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol?

The IUPAC name of 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-fluorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol (CID 158220438) is 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-fluorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol.

What is the SMILES notation for 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-fluorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol?

The canonical SMILES for 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-fluorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol is COc1ccc(C(O)Cn2c3c(c4cc(C)cnc42)C2CCCN2CC3)cc1.Cc1cnc2c(c1)c1c(n2CC(O)c2ccc(C(F)(F)F)cc2)CCN2CCCC12.Cc1cnc2c(c1)c1c(n2CC(O)c2ccc(Cl)cc2)CCN2CCCC12.Cc1cnc2c(c1)c1c(n2CC(O)c2ccc(F)cc2)CCN2CCCC12.

What is the InChIKey of 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-fluorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol?

The InChIKey is GDEGIURCRAIIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O.C23H27N3O2.C22H24ClN3O.C22H24FN3O/c1-14-11-17-21-18-3-2-9-28(18)10-8-19(21)29(22(17)27-12-14)13-20(30)15-4-6-16(7-5-15)23(24,25)26;1-15-12-18-22-19-4-3-10-25(19)11-9-20(22)26(23(18)24-13-15)14-21(27)16-5-7-17(28-2)8-6-16;2*1-14-11-17-21-18-3-2-9-25(18)10-8-19(21)26(22(17)24-12-14)13-20(27)15-4-6-16(23)7-5-15/h4-7,11-12,18,20,30H,2-3,8-10,13H2,1H3;5-8,12-13,19,21,27H,3-4,9-11,14H2,1-2H3;2*4-7,11-12,18,20,27H,2-3,8-10,13H2,1H3.

What are the key properties of 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-fluorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol?

1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-fluorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 1540.31 g/mol, XLogP of 16.91, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-fluorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 158220438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).