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

C34H41FN8O — CID 155183030

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-propan-2-ylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCN(C(C)C)CC4)nc3n(C(CC3CCOCC3)c3ccccc3F)c2c1
InChIInChI=1S/C34H41FN8O/c1-22(2)41-13-15-42(16-14-41)31-10-9-27-32-30(20-25(21-36-32)33-23(3)38-39-40(33)4)43(34(27)37-31)29(19-24-11-17-44-18-12-24)26-7-5-6-8-28(26)35/h5-10,20-22,24,29H,11-19H2,1-4H3
InChIKeyKHWWCNFCUQKSBM-UHFFFAOYSA-N
MW596.76 g/mol
LogP5.76
Rot. Bonds7

About 5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-propan-2-ylpiperazin-1-yl)-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)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-propan-2-ylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 155183030) has the molecular formula C34H41FN8O and a molecular weight of 596.76 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-propan-2-ylpiperazin-1-yl)-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)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-propan-2-ylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID155183030
Molecular FormulaC34H41FN8O
Molecular Weight596.76 g/mol
Exact Mass596.34
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-propan-2-ylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCN(C(C)C)CC4)nc3n(C(CC3CCOCC3)c3ccccc3F)c2c1
InChIInChI=1S/C34H41FN8O/c1-22(2)41-13-15-42(16-14-41)31-10-9-27-32-30(20-25(21-36-32)33-23(3)38-39-40(33)4)43(34(27)37-31)29(19-24-11-17-44-18-12-24)26-7-5-6-8-28(26)35/h5-10,20-22,24,29H,11-19H2,1-4H3
InChIKeyKHWWCNFCUQKSBM-UHFFFAOYSA-N
XLogP5.76
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-propan-2-ylpiperazin-1-yl)-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)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-propan-2-ylpiperazin-1-yl)-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)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-propan-2-ylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 155183030) is 5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-propan-2-ylpiperazin-1-yl)-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)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-propan-2-ylpiperazin-1-yl)-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)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-propan-2-ylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCN(C(C)C)CC4)nc3n(C(CC3CCOCC3)c3ccccc3F)c2c1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-propan-2-ylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is KHWWCNFCUQKSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN8O/c1-22(2)41-13-15-42(16-14-41)31-10-9-27-32-30(20-25(21-36-32)33-23(3)38-39-40(33)4)43(34(27)37-31)29(19-24-11-17-44-18-12-24)26-7-5-6-8-28(26)35/h5-10,20-22,24,29H,11-19H2,1-4H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-propan-2-ylpiperazin-1-yl)-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)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-propan-2-ylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 596.76 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-propan-2-ylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 155183030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).