5-(3,5-dimethyltriazol-4-yl)-11-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C38H48FN9O — CID 155183061

IUPAC5-(3,5-dimethyltriazol-4-yl)-11-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCN1CCC(N2CCN(c3ccc4c5ncc(-c6c(C)nnn6C)cc5n(C(CC5CCOCC5)c5ccccc5F)c4n3)CC2)CC1
InChIInChI=1S/C38H48FN9O/c1-4-45-15-11-29(12-16-45)46-17-19-47(20-18-46)35-10-9-31-36-34(24-28(25-40-36)37-26(2)42-43-44(37)3)48(38(31)41-35)33(23-27-13-21-49-22-14-27)30-7-5-6-8-32(30)39/h5-10,24-25,27,29,33H,4,11-23H2,1-3H3
InChIKeyIFQQWYZXAOTBIJ-UHFFFAOYSA-N
MW665.86 g/mol
LogP5.84
Rot. Bonds8

About 5-(3,5-dimethyltriazol-4-yl)-11-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

5-(3,5-dimethyltriazol-4-yl)-11-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 155183061) has the molecular formula C38H48FN9O and a molecular weight of 665.86 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-11-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name5-(3,5-dimethyltriazol-4-yl)-11-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID155183061
Molecular FormulaC38H48FN9O
Molecular Weight665.86 g/mol
Exact Mass665.40
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-11-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCN1CCC(N2CCN(c3ccc4c5ncc(-c6c(C)nnn6C)cc5n(C(CC5CCOCC5)c5ccccc5F)c4n3)CC2)CC1
InChIInChI=1S/C38H48FN9O/c1-4-45-15-11-29(12-16-45)46-17-19-47(20-18-46)35-10-9-31-36-34(24-28(25-40-36)37-26(2)42-43-44(37)3)48(38(31)41-35)33(23-27-13-21-49-22-14-27)30-7-5-6-8-32(30)39/h5-10,24-25,27,29,33H,4,11-23H2,1-3H3
InChIKeyIFQQWYZXAOTBIJ-UHFFFAOYSA-N
XLogP5.84
TPSA80.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.86
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-(3,5-dimethyltriazol-4-yl)-11-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-11-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-11-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 155183061) is 5-(3,5-dimethyltriazol-4-yl)-11-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 5-(3,5-dimethyltriazol-4-yl)-11-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 5-(3,5-dimethyltriazol-4-yl)-11-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCN1CCC(N2CCN(c3ccc4c5ncc(-c6c(C)nnn6C)cc5n(C(CC5CCOCC5)c5ccccc5F)c4n3)CC2)CC1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-11-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is IFQQWYZXAOTBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48FN9O/c1-4-45-15-11-29(12-16-45)46-17-19-47(20-18-46)35-10-9-31-36-34(24-28(25-40-36)37-26(2)42-43-44(37)3)48(38(31)41-35)33(23-27-13-21-49-22-14-27)30-7-5-6-8-32(30)39/h5-10,24-25,27,29,33H,4,11-23H2,1-3H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-11-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
5-(3,5-dimethyltriazol-4-yl)-11-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 665.86 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-11-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 155183061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).