2-(4-chlorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-fluorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol

C73H87ClFN9O4 — CID 157158298

About 2-(4-chlorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-fluorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol

2-(4-chlorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-fluorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol (PubChem CID 157158298) has the molecular formula C73H87ClFN9O4 and a molecular weight of 1209.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-fluorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-fluorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol
• PubChem CID: 157158298
• Molecular Formula: C73H87ClFN9O4
• Molecular Weight: 1209.01 g/mol
• Exact Mass: 1207.66
• IUPAC Name: 2-(4-chlorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-fluorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol
• SMILES: COc1ccc(C(C)(O)Cn2c3c(c4nc(C)ccc42)C2CCCCN2CC3)cc1.Cc1ccc2c(n1)c1c(n2CC(C)(O)c2ccc(Cl)cc2)CCN2CCCCC12.Cc1ccc2c(n1)c1c(n2CC(C)(O)c2ccc(F)cc2)CCN2CCCCC12
• InChI: InChI=1S/C25H31N3O2.C24H28ClN3O.C24H28FN3O/c1-17-7-12-22-24(26-17)23-20-6-4-5-14-27(20)15-13-21(23)28(22)16-25(2,29)18-8-10-19(30-3)11-9-18;2*1-16-6-11-21-23(26-16)22-19-5-3-4-13-27(19)14-12-20(22)28(21)15-24(2,29)17-7-9-18(25)10-8-17/h7-12,20,29H,4-6,13-16H2,1-3H3;2*6-11,19,29H,3-5,12-15H2,1-2H3
• InChIKey: AMBMDGBDPCZBDH-UHFFFAOYSA-N
• XLogP: 13.81
• TPSA: 133.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.01
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-fluorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol?

The IUPAC name of 2-(4-chlorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-fluorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol (CID 157158298) is 2-(4-chlorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-fluorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol.

What is the SMILES notation for 2-(4-chlorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-fluorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol?

The canonical SMILES for 2-(4-chlorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-fluorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol is COc1ccc(C(C)(O)Cn2c3c(c4nc(C)ccc42)C2CCCCN2CC3)cc1.Cc1ccc2c(n1)c1c(n2CC(C)(O)c2ccc(Cl)cc2)CCN2CCCCC12.Cc1ccc2c(n1)c1c(n2CC(C)(O)c2ccc(F)cc2)CCN2CCCCC12.

What is the InChIKey of 2-(4-chlorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-fluorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol?

The InChIKey is AMBMDGBDPCZBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2.C24H28ClN3O.C24H28FN3O/c1-17-7-12-22-24(26-17)23-20-6-4-5-14-27(20)15-13-21(23)28(22)16-25(2,29)18-8-10-19(30-3)11-9-18;2*1-16-6-11-21-23(26-16)22-19-5-3-4-13-27(19)14-12-20(22)28(21)15-24(2,29)17-7-9-18(25)10-8-17/h7-12,20,29H,4-6,13-16H2,1-3H3;2*6-11,19,29H,3-5,12-15H2,1-2H3.

What are the key properties of 2-(4-chlorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-fluorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol?

2-(4-chlorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-fluorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol has a molecular weight of 1209.01 g/mol, XLogP of 13.81, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-fluorophenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol;2-(4-methoxyphenyl)-1-(15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl)propan-2-ol is sourced from PubChem (CID 157158298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).