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

C24H28FN3O — CID 71008317

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
SMILESCOc1ccc(CCn2c3c(c4nc(CF)ccc42)C2CCCCN2CC3)cc1
InChIInChI=1S/C24H28FN3O/c1-29-19-8-5-17(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/h5-10,20H,2-4,11-16H2,1H3
InChIKeyPJNWIRXTTBDDKY-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.84
Rot. Bonds5

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-methoxyphenyl)ethyl]-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene (PubChem CID 71008317) has the molecular formula C24H28FN3O and a molecular weight of 393.51 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.

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
PubChem CID71008317
Molecular FormulaC24H28FN3O
Molecular Weight393.51 g/mol
Exact Mass393.22
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
SMILESCOc1ccc(CCn2c3c(c4nc(CF)ccc42)C2CCCCN2CC3)cc1
InChIInChI=1S/C24H28FN3O/c1-29-19-8-5-17(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/h5-10,20H,2-4,11-16H2,1H3
InChIKeyPJNWIRXTTBDDKY-UHFFFAOYSA-N
XLogP4.84
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 with MolForge

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Related Compounds

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
CID 71008156
11-[2-[4-(fluoromethyl)phenyl]ethyl]-15-methyl-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene
CID 118401266
10-[2-(6-chloro-3-pyridinyl)ethyl]-14-(fluoromethyl)-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene
CID 90086422
2-(4-chlorophenyl)-1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-(4-methoxyphenyl)propan-2-ol;1-[15-(fluoromethyl)-7,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]-2-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 158731100
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 71008400
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
CID 71008316
4-[2-(14-methyl-6,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethyl]benzaldehyde
CID 163587998
14-methyl-10-(2-phenylethyl)-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraene
CID 71007689
14-(fluoromethyl)-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraene
CID 71007567
11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene
CID 71007950
2-(4-methoxyphenyl)-1-(14-methyl-6,10,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)propan-2-ol
CID 71007766
9-[2-(4-methoxyphenyl)ethyl]-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 142759287

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?
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 (CID 71008317) 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.
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?
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 is COc1ccc(CCn2c3c(c4nc(CF)ccc42)C2CCCCN2CC3)cc1.
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?
The InChIKey is PJNWIRXTTBDDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O/c1-29-19-8-5-17(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/h5-10,20H,2-4,11-16H2,1H3.
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-methoxyphenyl)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 393.51 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 71008317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).