11-[2-(4-chlorophenyl)ethyl]-15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-[2-(4-fluorophenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene

C93H102ClF7N12 — CID 161127307

IUPAC11-[2-(4-chlorophenyl)ethyl]-15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-[2-(4-fluorophenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene
SMILESCc1ccc2c(n1)c1c(n2CCc2ccc(C(F)(F)F)cc2)CCN2CCCCC12.FCc1ccc2c(n1)c1c(n2CCc2ccc(Cl)cc2)CCN2CCCCC12.FCc1ccc2c(n1)c1c(n2CCc2ccc(F)cc2)CCN2CCCCC12.FCc1ccc2c(n1)c1c(n2CCc2ccccc2)CCN2CCCCC12
InChIInChI=1S/C24H26F3N3.C23H25ClFN3.C23H25F2N3.C23H26FN3/c1-16-5-10-21-23(28-16)22-19-4-2-3-13-29(19)14-12-20(22)30(21)15-11-17-6-8-18(9-7-17)24(25,26)27;24-17-6-4-16(5-7-17)10-14-28-20-11-13-27-12-2-1-3-19(27)22(20)23-21(28)9-8-18(15-25)26-23;24-15-18-8-9-21-23(26-18)22-19-3-1-2-12-27(19)13-11-20(22)28(21)14-10-16-4-6-17(25)7-5-16;24-16-18-9-10-21-23(25-18)22-19-8-4-5-13-26(19)14-12-20(22)27(21)15-11-17-6-2-1-3-7-17/h5-10,19H,2-4,11-15H2,1H3;2*4-9,19H,1-3,10-15H2;1-3,6-7,9-10,19H,4-5,8,11-16H2
InChIKeyULSPLXXWGSTLKX-UHFFFAOYSA-N
MW1556.36 g/mol
LogP20.98
Rot. Bonds15

About 11-[2-(4-chlorophenyl)ethyl]-15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-[2-(4-fluorophenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene

11-[2-(4-chlorophenyl)ethyl]-15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-[2-(4-fluorophenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene (PubChem CID 161127307) has the molecular formula C93H102ClF7N12 and a molecular weight of 1556.36 g/mol. Its IUPAC name is 11-[2-(4-chlorophenyl)ethyl]-15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-[2-(4-fluorophenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene.

Molecular Properties

Compound Name11-[2-(4-chlorophenyl)ethyl]-15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-[2-(4-fluorophenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene
PubChem CID161127307
Molecular FormulaC93H102ClF7N12
Molecular Weight1556.36 g/mol
Exact Mass1554.79
IUPAC Name11-[2-(4-chlorophenyl)ethyl]-15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-[2-(4-fluorophenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene
SMILESCc1ccc2c(n1)c1c(n2CCc2ccc(C(F)(F)F)cc2)CCN2CCCCC12.FCc1ccc2c(n1)c1c(n2CCc2ccc(Cl)cc2)CCN2CCCCC12.FCc1ccc2c(n1)c1c(n2CCc2ccc(F)cc2)CCN2CCCCC12.FCc1ccc2c(n1)c1c(n2CCc2ccccc2)CCN2CCCCC12
InChIInChI=1S/C24H26F3N3.C23H25ClFN3.C23H25F2N3.C23H26FN3/c1-16-5-10-21-23(28-16)22-19-4-2-3-13-29(19)14-12-20(22)30(21)15-11-17-6-8-18(9-7-17)24(25,26)27;24-17-6-4-16(5-7-17)10-14-28-20-11-13-27-12-2-1-3-19(27)22(20)23-21(28)9-8-18(15-25)26-23;24-15-18-8-9-21-23(26-18)22-19-3-1-2-12-27(19)13-11-20(22)28(21)14-10-16-4-6-17(25)7-5-16;24-16-18-9-10-21-23(25-18)22-19-8-4-5-13-26(19)14-12-20(22)27(21)15-11-17-6-2-1-3-7-17/h5-10,19H,2-4,11-15H2,1H3;2*4-9,19H,1-3,10-15H2;1-3,6-7,9-10,19H,4-5,8,11-16H2
InChIKeyULSPLXXWGSTLKX-UHFFFAOYSA-N
XLogP20.98
TPSA84.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001556.36
LogP ≤ 520.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 11-[2-(4-chlorophenyl)ethyl]-15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-[2-(4-fluorophenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-chlorophenyl)ethyl]-15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-[2-(4-fluorophenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene?
The IUPAC name of 11-[2-(4-chlorophenyl)ethyl]-15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-[2-(4-fluorophenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene (CID 161127307) is 11-[2-(4-chlorophenyl)ethyl]-15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-[2-(4-fluorophenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene.
What is the SMILES notation for 11-[2-(4-chlorophenyl)ethyl]-15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-[2-(4-fluorophenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene?
The canonical SMILES for 11-[2-(4-chlorophenyl)ethyl]-15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-[2-(4-fluorophenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene is Cc1ccc2c(n1)c1c(n2CCc2ccc(C(F)(F)F)cc2)CCN2CCCCC12.FCc1ccc2c(n1)c1c(n2CCc2ccc(Cl)cc2)CCN2CCCCC12.FCc1ccc2c(n1)c1c(n2CCc2ccc(F)cc2)CCN2CCCCC12.FCc1ccc2c(n1)c1c(n2CCc2ccccc2)CCN2CCCCC12.
What is the InChIKey of 11-[2-(4-chlorophenyl)ethyl]-15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-[2-(4-fluorophenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene?
The InChIKey is ULSPLXXWGSTLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3.C23H25ClFN3.C23H25F2N3.C23H26FN3/c1-16-5-10-21-23(28-16)22-19-4-2-3-13-29(19)14-12-20(22)30(21)15-11-17-6-8-18(9-7-17)24(25,26)27;24-17-6-4-16(5-7-17)10-14-28-20-11-13-27-12-2-1-3-19(27)22(20)23-21(28)9-8-18(15-25)26-23;24-15-18-8-9-21-23(26-18)22-19-3-1-2-12-27(19)13-11-20(22)28(21)14-10-16-4-6-17(25)7-5-16;24-16-18-9-10-21-23(25-18)22-19-8-4-5-13-26(19)14-12-20(22)27(21)15-11-17-6-2-1-3-7-17/h5-10,19H,2-4,11-15H2,1H3;2*4-9,19H,1-3,10-15H2;1-3,6-7,9-10,19H,4-5,8,11-16H2.
What are the key properties of 11-[2-(4-chlorophenyl)ethyl]-15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-[2-(4-fluorophenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene?
11-[2-(4-chlorophenyl)ethyl]-15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-[2-(4-fluorophenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene has a molecular weight of 1556.36 g/mol, XLogP of 20.98, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-chlorophenyl)ethyl]-15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-[2-(4-fluorophenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene is sourced from PubChem (CID 161127307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).