15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-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-fluorophenyl)ethyl]-15-methyl-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene

C92H104F6N14O — CID 158414615

IUPAC15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-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-fluorophenyl)ethyl]-15-methyl-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene
SMILESCOc1ccc(CCn2c3c(c4nc(CF)ccc42)C2CCCCN2CC3)cc1.Cc1ncc2c(n1)c1c(n2CCc2ccc(F)cc2)CCN2CCCCC12.Cc1ncc2c(n1)c1c(n2CCc2ccccc2)CCN2CCCCC12.FCc1ccc2c(n1)c1c(n2CCc2ccc(C(F)(F)F)cc2)CCN2CCCCC12
InChIInChI=1S/C24H25F4N3.C24H28FN3O.C22H25FN4.C22H26N4/c25-15-18-8-9-21-23(29-18)22-19-3-1-2-12-30(19)13-11-20(22)31(21)14-10-16-4-6-17(7-5-16)24(26,27)28;1-29-19-8-5-17(6-9-19)11-15-28-21-12-14-27-13-3-2-4-20(27)23(21)24-22(28)10-7-18(16-25)26-24;1-15-24-14-20-22(25-15)21-18-4-2-3-11-26(18)12-10-19(21)27(20)13-9-16-5-7-17(23)8-6-16;1-16-23-15-20-22(24-16)21-18-9-5-6-12-25(18)13-11-19(21)26(20)14-10-17-7-3-2-4-8-17/h4-9,19H,1-3,10-15H2;5-10,20H,2-4,11-16H2,1H3;5-8,14,18H,2-4,9-13H2,1H3;2-4,7-8,15,18H,5-6,9-14H2,1H3
InChIKeyGZSQQBMIQZRFOS-UHFFFAOYSA-N
MW1535.93 g/mol
LogP18.96
Rot. Bonds15

About 15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-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-fluorophenyl)ethyl]-15-methyl-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene

15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-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-fluorophenyl)ethyl]-15-methyl-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene (PubChem CID 158414615) has the molecular formula C92H104F6N14O and a molecular weight of 1535.93 g/mol. Its IUPAC name is 15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-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-fluorophenyl)ethyl]-15-methyl-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene.

Molecular Properties

Compound Name15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-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-fluorophenyl)ethyl]-15-methyl-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene
PubChem CID158414615
Molecular FormulaC92H104F6N14O
Molecular Weight1535.93 g/mol
Exact Mass1534.84
IUPAC Name15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-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-fluorophenyl)ethyl]-15-methyl-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene
SMILESCOc1ccc(CCn2c3c(c4nc(CF)ccc42)C2CCCCN2CC3)cc1.Cc1ncc2c(n1)c1c(n2CCc2ccc(F)cc2)CCN2CCCCC12.Cc1ncc2c(n1)c1c(n2CCc2ccccc2)CCN2CCCCC12.FCc1ccc2c(n1)c1c(n2CCc2ccc(C(F)(F)F)cc2)CCN2CCCCC12
InChIInChI=1S/C24H25F4N3.C24H28FN3O.C22H25FN4.C22H26N4/c25-15-18-8-9-21-23(29-18)22-19-3-1-2-12-30(19)13-11-20(22)31(21)14-10-16-4-6-17(7-5-16)24(26,27)28;1-29-19-8-5-17(6-9-19)11-15-28-21-12-14-27-13-3-2-4-20(27)23(21)24-22(28)10-7-18(16-25)26-24;1-15-24-14-20-22(25-15)21-18-4-2-3-11-26(18)12-10-19(21)27(20)13-9-16-5-7-17(23)8-6-16;1-16-23-15-20-22(24-16)21-18-9-5-6-12-25(18)13-11-19(21)26(20)14-10-17-7-3-2-4-8-17/h4-9,19H,1-3,10-15H2;5-10,20H,2-4,11-16H2,1H3;5-8,14,18H,2-4,9-13H2,1H3;2-4,7-8,15,18H,5-6,9-14H2,1H3
InChIKeyGZSQQBMIQZRFOS-UHFFFAOYSA-N
XLogP18.96
TPSA119.25 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001535.93
LogP ≤ 518.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-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-fluorophenyl)ethyl]-15-methyl-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-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-fluorophenyl)ethyl]-15-methyl-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene?
The IUPAC name of 15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-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-fluorophenyl)ethyl]-15-methyl-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene (CID 158414615) is 15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-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-fluorophenyl)ethyl]-15-methyl-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene.
What is the SMILES notation for 15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-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-fluorophenyl)ethyl]-15-methyl-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene?
The canonical SMILES for 15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-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-fluorophenyl)ethyl]-15-methyl-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene is COc1ccc(CCn2c3c(c4nc(CF)ccc42)C2CCCCN2CC3)cc1.Cc1ncc2c(n1)c1c(n2CCc2ccc(F)cc2)CCN2CCCCC12.Cc1ncc2c(n1)c1c(n2CCc2ccccc2)CCN2CCCCC12.FCc1ccc2c(n1)c1c(n2CCc2ccc(C(F)(F)F)cc2)CCN2CCCCC12.
What is the InChIKey of 15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-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-fluorophenyl)ethyl]-15-methyl-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene?
The InChIKey is GZSQQBMIQZRFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3.C24H28FN3O.C22H25FN4.C22H26N4/c25-15-18-8-9-21-23(29-18)22-19-3-1-2-12-30(19)13-11-20(22)31(21)14-10-16-4-6-17(7-5-16)24(26,27)28;1-29-19-8-5-17(6-9-19)11-15-28-21-12-14-27-13-3-2-4-20(27)23(21)24-22(28)10-7-18(16-25)26-24;1-15-24-14-20-22(25-15)21-18-4-2-3-11-26(18)12-10-19(21)27(20)13-9-16-5-7-17(23)8-6-16;1-16-23-15-20-22(24-16)21-18-9-5-6-12-25(18)13-11-19(21)26(20)14-10-17-7-3-2-4-8-17/h4-9,19H,1-3,10-15H2;5-10,20H,2-4,11-16H2,1H3;5-8,14,18H,2-4,9-13H2,1H3;2-4,7-8,15,18H,5-6,9-14H2,1H3.
What are the key properties of 15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-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-fluorophenyl)ethyl]-15-methyl-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene?
15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-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-fluorophenyl)ethyl]-15-methyl-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene has a molecular weight of 1535.93 g/mol, XLogP of 18.96, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(fluoromethyl)-11-[2-(4-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-(fluoromethyl)-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-fluorophenyl)ethyl]-15-methyl-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene is sourced from PubChem (CID 158414615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).