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

C93H108ClFN12O — CID 161232756

IUPAC11-[2-(4-chlorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene
SMILESCOc1ccc(CCn2c3c(c4nc(C)ccc42)C2CCCCN2CC3)cc1.Cc1ccc2c(n1)c1c(n2CCc2ccc(Cl)cc2)CCN2CCCCC12.Cc1ccc2c(n1)c1c(n2CCc2ccc(F)cc2)CCN2CCCCC12.Cc1ccc2c(n1)c1c(n2CCc2ccccc2)CCN2CCCCC12
InChIInChI=1S/C24H29N3O.C23H26ClN3.C23H26FN3.C23H27N3/c1-17-6-11-22-24(25-17)23-20-5-3-4-14-26(20)15-13-21(23)27(22)16-12-18-7-9-19(28-2)10-8-18;2*1-16-5-10-21-23(25-16)22-19-4-2-3-13-26(19)14-12-20(22)27(21)15-11-17-6-8-18(24)9-7-17;1-17-10-11-21-23(24-17)22-19-9-5-6-14-25(19)15-13-20(22)26(21)16-12-18-7-3-2-4-8-18/h6-11,20H,3-5,12-16H2,1-2H3;2*5-10,19H,2-4,11-15H2,1H3;2-4,7-8,10-11,19H,5-6,9,12-16H2,1H3
InChIKeyUYYXQVWSVBIWLG-UHFFFAOYSA-N
MW1464.42 g/mol
LogP19.48
Rot. Bonds13

About 11-[2-(4-chlorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-(2-phenylethyl)-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-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene (PubChem CID 161232756) has the molecular formula C93H108ClFN12O and a molecular weight of 1464.42 g/mol. Its IUPAC name is 11-[2-(4-chlorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-(2-phenylethyl)-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-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene
PubChem CID161232756
Molecular FormulaC93H108ClFN12O
Molecular Weight1464.42 g/mol
Exact Mass1462.84
IUPAC Name11-[2-(4-chlorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene
SMILESCOc1ccc(CCn2c3c(c4nc(C)ccc42)C2CCCCN2CC3)cc1.Cc1ccc2c(n1)c1c(n2CCc2ccc(Cl)cc2)CCN2CCCCC12.Cc1ccc2c(n1)c1c(n2CCc2ccc(F)cc2)CCN2CCCCC12.Cc1ccc2c(n1)c1c(n2CCc2ccccc2)CCN2CCCCC12
InChIInChI=1S/C24H29N3O.C23H26ClN3.C23H26FN3.C23H27N3/c1-17-6-11-22-24(25-17)23-20-5-3-4-14-26(20)15-13-21(23)27(22)16-12-18-7-9-19(28-2)10-8-18;2*1-16-5-10-21-23(25-16)22-19-4-2-3-13-26(19)14-12-20(22)27(21)15-11-17-6-8-18(24)9-7-17;1-17-10-11-21-23(24-17)22-19-9-5-6-14-25(19)15-13-20(22)26(21)16-12-18-7-3-2-4-8-18/h6-11,20H,3-5,12-16H2,1-2H3;2*5-10,19H,2-4,11-15H2,1H3;2-4,7-8,10-11,19H,5-6,9,12-16H2,1H3
InChIKeyUYYXQVWSVBIWLG-UHFFFAOYSA-N
XLogP19.48
TPSA93.47 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms108
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001464.42
LogP ≤ 519.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 11-[2-(4-chlorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-(2-phenylethyl)-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-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-(2-phenylethyl)-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-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene (CID 161232756) is 11-[2-(4-chlorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-(2-phenylethyl)-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-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-(2-phenylethyl)-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-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene is COc1ccc(CCn2c3c(c4nc(C)ccc42)C2CCCCN2CC3)cc1.Cc1ccc2c(n1)c1c(n2CCc2ccc(Cl)cc2)CCN2CCCCC12.Cc1ccc2c(n1)c1c(n2CCc2ccc(F)cc2)CCN2CCCCC12.Cc1ccc2c(n1)c1c(n2CCc2ccccc2)CCN2CCCCC12.
What is the InChIKey of 11-[2-(4-chlorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene?
The InChIKey is UYYXQVWSVBIWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O.C23H26ClN3.C23H26FN3.C23H27N3/c1-17-6-11-22-24(25-17)23-20-5-3-4-14-26(20)15-13-21(23)27(22)16-12-18-7-9-19(28-2)10-8-18;2*1-16-5-10-21-23(25-16)22-19-4-2-3-13-26(19)14-12-20(22)27(21)15-11-17-6-8-18(24)9-7-17;1-17-10-11-21-23(24-17)22-19-9-5-6-14-25(19)15-13-20(22)26(21)16-12-18-7-3-2-4-8-18/h6-11,20H,3-5,12-16H2,1-2H3;2*5-10,19H,2-4,11-15H2,1H3;2-4,7-8,10-11,19H,5-6,9,12-16H2,1H3.
What are the key properties of 11-[2-(4-chlorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-(2-phenylethyl)-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-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene has a molecular weight of 1464.42 g/mol, XLogP of 19.48, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-chlorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-methoxyphenyl)ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-methyl-11-(2-phenylethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene is sourced from PubChem (CID 161232756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).