1-(4-chlorophenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-phenylethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,15-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 159287869

About 1-(4-chlorophenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-phenylethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,15-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-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-phenylethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,15-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 159287869) has the molecular formula C90H99ClF4N12O5 and a molecular weight of 1540.31 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-phenylethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,15-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-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-phenylethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,15-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: 159287869
• Molecular Formula: C90H99ClF4N12O5
• Molecular Weight: 1540.31 g/mol
• Exact Mass: 1538.75
• IUPAC Name: 1-(4-chlorophenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-phenylethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,15-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(c4nc(C)ccc42)C2CCCN2CC3)cc1.Cc1ccc2c(n1)c1c(n2CC(O)c2ccc(C(F)(F)F)cc2)CCN2CCCC12.Cc1ccc2c(n1)c1c(n2CC(O)c2ccc(Cl)cc2)CCN2CCCC12.OC(Cn1c2c(c3nc(CF)ccc31)C1CCCN1CC2)c1ccccc1
• InChI: InChI=1S/C23H24F3N3O.C23H27N3O2.C22H24ClN3O.C22H24FN3O/c1-14-4-9-19-22(27-14)21-17-3-2-11-28(17)12-10-18(21)29(19)13-20(30)15-5-7-16(8-6-15)23(24,25)26;1-15-5-10-20-23(24-15)22-18-4-3-12-25(18)13-11-19(22)26(20)14-21(27)16-6-8-17(28-2)9-7-16;1-14-4-9-19-22(24-14)21-17-3-2-11-25(17)12-10-18(21)26(19)13-20(27)15-5-7-16(23)8-6-15;23-13-16-8-9-19-22(24-16)21-17-7-4-11-25(17)12-10-18(21)26(19)14-20(27)15-5-2-1-3-6-15/h4-9,17,20,30H,2-3,10-13H2,1H3;5-10,18,21,27H,3-4,11-14H2,1-2H3;4-9,17,20,27H,2-3,10-13H2,1H3;1-3,5-6,8-9,17,20,27H,4,7,10-14H2
• InChIKey: KZSWIRDLTJAQOR-UHFFFAOYSA-N
• XLogP: 16.93
• TPSA: 174.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1540.31
LogP ≤ 5	16.93
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-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-phenylethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,15-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-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-phenylethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol (CID 159287869) is 1-(4-chlorophenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-phenylethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,15-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-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-phenylethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,15-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-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-phenylethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,15-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(c4nc(C)ccc42)C2CCCN2CC3)cc1.Cc1ccc2c(n1)c1c(n2CC(O)c2ccc(C(F)(F)F)cc2)CCN2CCCC12.Cc1ccc2c(n1)c1c(n2CC(O)c2ccc(Cl)cc2)CCN2CCCC12.OC(Cn1c2c(c3nc(CF)ccc31)C1CCCN1CC2)c1ccccc1.

What is the InChIKey of 1-(4-chlorophenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-phenylethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,15-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 KZSWIRDLTJAQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O.C23H27N3O2.C22H24ClN3O.C22H24FN3O/c1-14-4-9-19-22(27-14)21-17-3-2-11-28(17)12-10-18(21)29(19)13-20(30)15-5-7-16(8-6-15)23(24,25)26;1-15-5-10-20-23(24-15)22-18-4-3-12-25(18)13-11-19(22)26(20)14-21(27)16-6-8-17(28-2)9-7-16;1-14-4-9-19-22(24-14)21-17-3-2-11-25(17)12-10-18(21)26(19)13-20(27)15-5-7-16(23)8-6-15;23-13-16-8-9-19-22(24-16)21-17-7-4-11-25(17)12-10-18(21)26(19)14-20(27)15-5-2-1-3-6-15/h4-9,17,20,30H,2-3,10-13H2,1H3;5-10,18,21,27H,3-4,11-14H2,1-2H3;4-9,17,20,27H,2-3,10-13H2,1H3;1-3,5-6,8-9,17,20,27H,4,7,10-14H2.

What are the key properties of 1-(4-chlorophenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-phenylethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,15-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-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-phenylethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,15-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 16.93, 14 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-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-[14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]-1-phenylethanol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,15-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 159287869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).