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

C90H95Cl5F4N12O5 — CID 157378818

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

2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-fluorophenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-methoxyphenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol (PubChem CID 157378818) has the molecular formula C90H95Cl5F4N12O5 and a molecular weight of 1678.09 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-fluorophenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-methoxyphenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-fluorophenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-methoxyphenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol
• PubChem CID: 157378818
• Molecular Formula: C90H95Cl5F4N12O5
• Molecular Weight: 1678.09 g/mol
• Exact Mass: 1674.59
• IUPAC Name: 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-fluorophenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-methoxyphenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol
• SMILES: CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(C(F)(F)F)cc1.CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(Cl)cc1.CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(F)cc1.COc1ccc(C(C)(O)Cn2c3c(c4cc(Cl)cnc42)C2CCCN2CC3)cc1
• InChI: InChI=1S/C23H23ClF3N3O.C23H26ClN3O2.C22H23Cl2N3O.C22H23ClFN3O/c1-22(31,14-4-6-15(7-5-14)23(25,26)27)13-30-19-8-10-29-9-2-3-18(29)20(19)17-11-16(24)12-28-21(17)30;1-23(28,15-5-7-17(29-2)8-6-15)14-27-20-9-11-26-10-3-4-19(26)21(20)18-12-16(24)13-25-22(18)27;1-22(28,14-4-6-15(23)7-5-14)13-27-19-8-10-26-9-2-3-18(26)20(19)17-11-16(24)12-25-21(17)27;1-22(28,14-4-6-16(24)7-5-14)13-27-19-8-10-26-9-2-3-18(26)20(19)17-11-15(23)12-25-21(17)27/h4-7,11-12,18,31H,2-3,8-10,13H2,1H3;5-8,12-13,19,28H,3-4,9-11,14H2,1-2H3;2*4-7,11-12,18,28H,2-3,8-10,13H2,1H3
• InChIKey: BKQDVPYZBZIOCO-UHFFFAOYSA-N
• XLogP: 18.98
• TPSA: 174.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1678.09
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-fluorophenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-methoxyphenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol (CID 157378818) is 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-fluorophenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-methoxyphenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol.

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

The canonical SMILES for 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-fluorophenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-methoxyphenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol is CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(C(F)(F)F)cc1.CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(Cl)cc1.CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(F)cc1.COc1ccc(C(C)(O)Cn2c3c(c4cc(Cl)cnc42)C2CCCN2CC3)cc1.

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

The InChIKey is BKQDVPYZBZIOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O.C23H26ClN3O2.C22H23Cl2N3O.C22H23ClFN3O/c1-22(31,14-4-6-15(7-5-14)23(25,26)27)13-30-19-8-10-29-9-2-3-18(29)20(19)17-11-16(24)12-28-21(17)30;1-23(28,15-5-7-17(29-2)8-6-15)14-27-20-9-11-26-10-3-4-19(26)21(20)18-12-16(24)13-25-22(18)27;1-22(28,14-4-6-15(23)7-5-14)13-27-19-8-10-26-9-2-3-18(26)20(19)17-11-16(24)12-25-21(17)27;1-22(28,14-4-6-16(24)7-5-14)13-27-19-8-10-26-9-2-3-18(26)20(19)17-11-15(23)12-25-21(17)27/h4-7,11-12,18,31H,2-3,8-10,13H2,1H3;5-8,12-13,19,28H,3-4,9-11,14H2,1-2H3;2*4-7,11-12,18,28H,2-3,8-10,13H2,1H3.

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

2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-fluorophenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-methoxyphenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol has a molecular weight of 1678.09 g/mol, XLogP of 18.98, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-fluorophenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-(4-methoxyphenyl)propan-2-ol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-[4-(trifluoromethyl)phenyl]propan-2-ol is sourced from PubChem (CID 157378818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).