10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene

C89H100ClFN12O — CID 159450995

IUPAC10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene
SMILESCOc1ccc(CCn2c3c(c4nc(C)ccc42)C2CCCN2CC3)cc1.Cc1ccc2c(n1)c1c(n2CCc2ccc(Cl)cc2)CCN2CCCC12.Cc1ccc2c(n1)c1c(n2CCc2ccc(F)cc2)CCN2CCCC12.Cc1ccc2c(n1)c1c(n2CCc2ccccc2)CCN2CCCC12
InChIInChI=1S/C23H27N3O.C22H24ClN3.C22H24FN3.C22H25N3/c1-16-5-10-21-23(24-16)22-19-4-3-13-25(19)14-12-20(22)26(21)15-11-17-6-8-18(27-2)9-7-17;2*1-15-4-9-20-22(24-15)21-18-3-2-12-25(18)13-11-19(21)26(20)14-10-16-5-7-17(23)8-6-16;1-16-9-10-20-22(23-16)21-18-8-5-13-24(18)14-12-19(21)25(20)15-11-17-6-3-2-4-7-17/h5-10,19H,3-4,11-15H2,1-2H3;2*4-9,18H,2-3,10-14H2,1H3;2-4,6-7,9-10,18H,5,8,11-15H2,1H3
InChIKeyLTJJMQQAKREDEA-UHFFFAOYSA-N
MW1408.31 g/mol
LogP17.92
Rot. Bonds13

About 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene

10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene (PubChem CID 159450995) has the molecular formula C89H100ClFN12O and a molecular weight of 1408.31 g/mol. Its IUPAC name is 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene.

Molecular Properties

Compound Name10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene
PubChem CID159450995
Molecular FormulaC89H100ClFN12O
Molecular Weight1408.31 g/mol
Exact Mass1406.78
IUPAC Name10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene
SMILESCOc1ccc(CCn2c3c(c4nc(C)ccc42)C2CCCN2CC3)cc1.Cc1ccc2c(n1)c1c(n2CCc2ccc(Cl)cc2)CCN2CCCC12.Cc1ccc2c(n1)c1c(n2CCc2ccc(F)cc2)CCN2CCCC12.Cc1ccc2c(n1)c1c(n2CCc2ccccc2)CCN2CCCC12
InChIInChI=1S/C23H27N3O.C22H24ClN3.C22H24FN3.C22H25N3/c1-16-5-10-21-23(24-16)22-19-4-3-13-25(19)14-12-20(22)26(21)15-11-17-6-8-18(27-2)9-7-17;2*1-15-4-9-20-22(24-15)21-18-3-2-12-25(18)13-11-19(21)26(20)14-10-16-5-7-17(23)8-6-16;1-16-9-10-20-22(23-16)21-18-8-5-13-24(18)14-12-19(21)25(20)15-11-17-6-3-2-4-7-17/h5-10,19H,3-4,11-15H2,1-2H3;2*4-9,18H,2-3,10-14H2,1H3;2-4,6-7,9-10,18H,5,8,11-15H2,1H3
InChIKeyLTJJMQQAKREDEA-UHFFFAOYSA-N
XLogP17.92
TPSA93.47 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms104
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001408.31
LogP ≤ 517.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene?
The IUPAC name of 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene (CID 159450995) is 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene.
What is the SMILES notation for 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene?
The canonical SMILES for 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene is COc1ccc(CCn2c3c(c4nc(C)ccc42)C2CCCN2CC3)cc1.Cc1ccc2c(n1)c1c(n2CCc2ccc(Cl)cc2)CCN2CCCC12.Cc1ccc2c(n1)c1c(n2CCc2ccc(F)cc2)CCN2CCCC12.Cc1ccc2c(n1)c1c(n2CCc2ccccc2)CCN2CCCC12.
What is the InChIKey of 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene?
The InChIKey is LTJJMQQAKREDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O.C22H24ClN3.C22H24FN3.C22H25N3/c1-16-5-10-21-23(24-16)22-19-4-3-13-25(19)14-12-20(22)26(21)15-11-17-6-8-18(27-2)9-7-17;2*1-15-4-9-20-22(24-15)21-18-3-2-12-25(18)13-11-19(21)26(20)14-10-16-5-7-17(23)8-6-16;1-16-9-10-20-22(23-16)21-18-8-5-13-24(18)14-12-19(21)25(20)15-11-17-6-3-2-4-7-17/h5-10,19H,3-4,11-15H2,1-2H3;2*4-9,18H,2-3,10-14H2,1H3;2-4,6-7,9-10,18H,5,8,11-15H2,1H3.
What are the key properties of 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene?
10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene has a molecular weight of 1408.31 g/mol, XLogP of 17.92, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(4-chlorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-methoxyphenyl)ethyl]-14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-methyl-10-(2-phenylethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene is sourced from PubChem (CID 159450995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).