15-chloro-11-[2-(4-fluorophenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-(2-phenylethyl)-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene

C92H102Cl2F4N12O — CID 158503362

About 15-chloro-11-[2-(4-fluorophenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-(2-phenylethyl)-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene

15-chloro-11-[2-(4-fluorophenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-(2-phenylethyl)-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene (PubChem CID 158503362) has the molecular formula C92H102Cl2F4N12O and a molecular weight of 1538.81 g/mol. Its IUPAC name is 15-chloro-11-[2-(4-fluorophenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-(2-phenylethyl)-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene.

Molecular Properties

• Compound Name: 15-chloro-11-[2-(4-fluorophenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-(2-phenylethyl)-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene
• PubChem CID: 158503362
• Molecular Formula: C92H102Cl2F4N12O
• Molecular Weight: 1538.81 g/mol
• Exact Mass: 1536.76
• IUPAC Name: 15-chloro-11-[2-(4-fluorophenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-(2-phenylethyl)-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene
• SMILES: COc1ccc(CCn2c3c(c4cc(C)cnc42)C2CCCCN2CC3)cc1.Cc1cnc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)cc2)CCN2CCCCC12.Clc1cnc2c(c1)c1c(n2CCc2ccccc2)CCN2CCCCC12.Fc1ccc(CCn2c3c(c4cc(Cl)cnc42)C2CCCCN2CC3)cc1
• InChI: InChI=1S/C24H26F3N3.C24H29N3O.C22H23ClFN3.C22H24ClN3/c1-16-14-19-22-20-4-2-3-11-29(20)12-10-21(22)30(23(19)28-15-16)13-9-17-5-7-18(8-6-17)24(25,26)27;1-17-15-20-23-21-5-3-4-12-26(21)13-11-22(23)27(24(20)25-16-17)14-10-18-6-8-19(28-2)9-7-18;23-16-13-18-21-19-3-1-2-10-26(19)11-9-20(21)27(22(18)25-14-16)12-8-15-4-6-17(24)7-5-15;23-17-14-18-21-19-8-4-5-11-25(19)12-10-20(21)26(22(18)24-15-17)13-9-16-6-2-1-3-7-16/h5-8,14-15,20H,2-4,9-13H2,1H3;6-9,15-16,21H,3-5,10-14H2,1-2H3;4-7,13-14,19H,1-3,8-12H2;1-3,6-7,14-15,19H,4-5,8-13H2
• InChIKey: HKECUBIZECFCCM-UHFFFAOYSA-N
• XLogP: 20.54
• TPSA: 93.47 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.81
LogP ≤ 5	20.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 15-chloro-11-[2-(4-fluorophenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-(2-phenylethyl)-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene?

The IUPAC name of 15-chloro-11-[2-(4-fluorophenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-(2-phenylethyl)-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene (CID 158503362) is 15-chloro-11-[2-(4-fluorophenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-(2-phenylethyl)-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene.

What is the SMILES notation for 15-chloro-11-[2-(4-fluorophenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-(2-phenylethyl)-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene?

The canonical SMILES for 15-chloro-11-[2-(4-fluorophenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-(2-phenylethyl)-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene is COc1ccc(CCn2c3c(c4cc(C)cnc42)C2CCCCN2CC3)cc1.Cc1cnc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)cc2)CCN2CCCCC12.Clc1cnc2c(c1)c1c(n2CCc2ccccc2)CCN2CCCCC12.Fc1ccc(CCn2c3c(c4cc(Cl)cnc42)C2CCCCN2CC3)cc1.

What is the InChIKey of 15-chloro-11-[2-(4-fluorophenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-(2-phenylethyl)-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene?

The InChIKey is HKECUBIZECFCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3.C24H29N3O.C22H23ClFN3.C22H24ClN3/c1-16-14-19-22-20-4-2-3-11-29(20)12-10-21(22)30(23(19)28-15-16)13-9-17-5-7-18(8-6-17)24(25,26)27;1-17-15-20-23-21-5-3-4-12-26(21)13-11-22(23)27(24(20)25-16-17)14-10-18-6-8-19(28-2)9-7-18;23-16-13-18-21-19-3-1-2-10-26(19)11-9-20(21)27(22(18)25-14-16)12-8-15-4-6-17(24)7-5-15;23-17-14-18-21-19-8-4-5-11-25(19)12-10-20(21)26(22(18)24-15-17)13-9-16-6-2-1-3-7-16/h5-8,14-15,20H,2-4,9-13H2,1H3;6-9,15-16,21H,3-5,10-14H2,1-2H3;4-7,13-14,19H,1-3,8-12H2;1-3,6-7,14-15,19H,4-5,8-13H2.

What are the key properties of 15-chloro-11-[2-(4-fluorophenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-(2-phenylethyl)-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene?

15-chloro-11-[2-(4-fluorophenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-(2-phenylethyl)-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene has a molecular weight of 1538.81 g/mol, XLogP of 20.54, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 15-chloro-11-[2-(4-fluorophenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-(2-phenylethyl)-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene is sourced from PubChem (CID 158503362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).