2-(4-chlorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-fluorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-2-phenylpropan-2-ol

C89H104ClFN16O5 — CID 159236239

About 2-(4-chlorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-fluorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-2-phenylpropan-2-ol

2-(4-chlorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-fluorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-2-phenylpropan-2-ol (PubChem CID 159236239) has the molecular formula C89H104ClFN16O5 and a molecular weight of 1532.37 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-fluorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-2-phenylpropan-2-ol.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-fluorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-2-phenylpropan-2-ol
• PubChem CID: 159236239
• Molecular Formula: C89H104ClFN16O5
• Molecular Weight: 1532.37 g/mol
• Exact Mass: 1530.80
• IUPAC Name: 2-(4-chlorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-fluorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-2-phenylpropan-2-ol
• SMILES: COc1ccc(C(C)(O)Cn2c3c(c4nc(C)ncc42)C2CCCN2CC3)cc1.Cc1ncc2c(n1)c1c(n2CC(C)(O)c2ccc(Cl)cc2)CCN2CCCC12.Cc1ncc2c(n1)c1c(n2CC(C)(O)c2ccc(F)cc2)CCN2CCCC12.Cc1ncc2c(n1)c1c(n2CC(C)(O)c2ccccc2)CCN2CCCC12
• InChI: InChI=1S/C23H28N4O2.C22H25ClN4O.C22H25FN4O.C22H26N4O/c1-15-24-13-20-22(25-15)21-18-5-4-11-26(18)12-10-19(21)27(20)14-23(2,28)16-6-8-17(29-3)9-7-16;2*1-14-24-12-19-21(25-14)20-17-4-3-10-26(17)11-9-18(20)27(19)13-22(2,28)15-5-7-16(23)8-6-15;1-15-23-13-19-21(24-15)20-17-9-6-11-25(17)12-10-18(20)26(19)14-22(2,27)16-7-4-3-5-8-16/h6-9,13,18,28H,4-5,10-12,14H2,1-3H3;2*5-8,12,17,28H,3-4,9-11,13H2,1-2H3;3-5,7-8,13,17,27H,6,9-12,14H2,1-2H3
• InChIKey: KTMUSJMJYPFWFD-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 225.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.37
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-fluorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-2-phenylpropan-2-ol?

The IUPAC name of 2-(4-chlorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-fluorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-2-phenylpropan-2-ol (CID 159236239) is 2-(4-chlorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-fluorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-2-phenylpropan-2-ol.

What is the SMILES notation for 2-(4-chlorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-fluorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-2-phenylpropan-2-ol?

The canonical SMILES for 2-(4-chlorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-fluorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-2-phenylpropan-2-ol is COc1ccc(C(C)(O)Cn2c3c(c4nc(C)ncc42)C2CCCN2CC3)cc1.Cc1ncc2c(n1)c1c(n2CC(C)(O)c2ccc(Cl)cc2)CCN2CCCC12.Cc1ncc2c(n1)c1c(n2CC(C)(O)c2ccc(F)cc2)CCN2CCCC12.Cc1ncc2c(n1)c1c(n2CC(C)(O)c2ccccc2)CCN2CCCC12.

What is the InChIKey of 2-(4-chlorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-fluorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-2-phenylpropan-2-ol?

The InChIKey is KTMUSJMJYPFWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2.C22H25ClN4O.C22H25FN4O.C22H26N4O/c1-15-24-13-20-22(25-15)21-18-5-4-11-26(18)12-10-19(21)27(20)14-23(2,28)16-6-8-17(29-3)9-7-16;2*1-14-24-12-19-21(25-14)20-17-4-3-10-26(17)11-9-18(20)27(19)13-22(2,28)15-5-7-16(23)8-6-15;1-15-23-13-19-21(24-15)20-17-9-6-11-25(17)12-10-18(20)26(19)14-22(2,27)16-7-4-3-5-8-16/h6-9,13,18,28H,4-5,10-12,14H2,1-3H3;2*5-8,12,17,28H,3-4,9-11,13H2,1-2H3;3-5,7-8,13,17,27H,6,9-12,14H2,1-2H3.

What are the key properties of 2-(4-chlorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-fluorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-2-phenylpropan-2-ol?

2-(4-chlorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-fluorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-2-phenylpropan-2-ol has a molecular weight of 1532.37 g/mol, XLogP of 14.16, 13 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-fluorophenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol;1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)-2-phenylpropan-2-ol is sourced from PubChem (CID 159236239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).