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-phenylpropan-2-ol

C89H96Cl5FN12O5 — CID 162116015

IUPAC2-(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-phenylpropan-2-ol
SMILESCC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(Cl)cc1.CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(F)cc1.CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccccc1.COc1ccc(C(C)(O)Cn2c3c(c4cc(Cl)cnc42)C2CCCN2CC3)cc1
InChIInChI=1S/C23H26ClN3O2.C22H23Cl2N3O.C22H23ClFN3O.C22H24ClN3O/c1-23(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;1-22(27,15-6-3-2-4-7-15)14-26-19-9-11-25-10-5-8-18(25)20(19)17-12-16(23)13-24-21(17)26/h5-8,12-13,19,28H,3-4,9-11,14H2,1-2H3;2*4-7,11-12,18,28H,2-3,8-10,13H2,1H3;2-4,6-7,12-13,18,27H,5,8-11,14H2,1H3
InChIKeyZGTSOLKJQYXCHY-UHFFFAOYSA-N
MW1610.09 g/mol
LogP17.96
Rot. Bonds13

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-phenylpropan-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-phenylpropan-2-ol (PubChem CID 162116015) has the molecular formula C89H96Cl5FN12O5 and a molecular weight of 1610.09 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-phenylpropan-2-ol.

Molecular Properties

Compound Name2-(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-phenylpropan-2-ol
PubChem CID162116015
Molecular FormulaC89H96Cl5FN12O5
Molecular Weight1610.09 g/mol
Exact Mass1606.61
IUPAC Name2-(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-phenylpropan-2-ol
SMILESCC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(Cl)cc1.CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(F)cc1.CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccccc1.COc1ccc(C(C)(O)Cn2c3c(c4cc(Cl)cnc42)C2CCCN2CC3)cc1
InChIInChI=1S/C23H26ClN3O2.C22H23Cl2N3O.C22H23ClFN3O.C22H24ClN3O/c1-23(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;1-22(27,15-6-3-2-4-7-15)14-26-19-9-11-25-10-5-8-18(25)20(19)17-12-16(23)13-24-21(17)26/h5-8,12-13,19,28H,3-4,9-11,14H2,1-2H3;2*4-7,11-12,18,28H,2-3,8-10,13H2,1H3;2-4,6-7,12-13,18,27H,5,8-11,14H2,1H3
InChIKeyZGTSOLKJQYXCHY-UHFFFAOYSA-N
XLogP17.96
TPSA174.39 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001610.09
LogP ≤ 517.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 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-phenylpropan-2-ol with MolForge

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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-phenylpropan-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-phenylpropan-2-ol (CID 162116015) 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-phenylpropan-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-phenylpropan-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-phenylpropan-2-ol is CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(Cl)cc1.CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccc(F)cc1.CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccccc1.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-phenylpropan-2-ol?
The InChIKey is ZGTSOLKJQYXCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2.C22H23Cl2N3O.C22H23ClFN3O.C22H24ClN3O/c1-23(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;1-22(27,15-6-3-2-4-7-15)14-26-19-9-11-25-10-5-8-18(25)20(19)17-12-16(23)13-24-21(17)26/h5-8,12-13,19,28H,3-4,9-11,14H2,1-2H3;2*4-7,11-12,18,28H,2-3,8-10,13H2,1H3;2-4,6-7,12-13,18,27H,5,8-11,14H2,1H3.
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-phenylpropan-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-phenylpropan-2-ol has a molecular weight of 1610.09 g/mol, XLogP of 17.96, 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-phenylpropan-2-ol is sourced from PubChem (CID 162116015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).