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

C32H37FN8O — CID 155183136

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-methylpiperazin-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)CC4)nc3n(C(CC3CCOCC3)c3ccccc3F)c2c1
InChIInChI=1S/C32H37FN8O/c1-21-31(39(3)37-36-21)23-19-28-30(34-20-23)25-8-9-29(40-14-12-38(2)13-15-40)35-32(25)41(28)27(18-22-10-16-42-17-11-22)24-6-4-5-7-26(24)33/h4-9,19-20,22,27H,10-18H2,1-3H3
InChIKeyKXBRIVQNJXHOGI-UHFFFAOYSA-N
MW568.70 g/mol
LogP4.99
Rot. Bonds6

About 5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-methylpiperazin-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-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 155183136) has the molecular formula C32H37FN8O and a molecular weight of 568.70 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-methylpiperazin-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-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID155183136
Molecular FormulaC32H37FN8O
Molecular Weight568.70 g/mol
Exact Mass568.31
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-methylpiperazin-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)CC4)nc3n(C(CC3CCOCC3)c3ccccc3F)c2c1
InChIInChI=1S/C32H37FN8O/c1-21-31(39(3)37-36-21)23-19-28-30(34-20-23)25-8-9-29(40-14-12-38(2)13-15-40)35-32(25)41(28)27(18-22-10-16-42-17-11-22)24-6-4-5-7-26(24)33/h4-9,19-20,22,27H,10-18H2,1-3H3
InChIKeyKXBRIVQNJXHOGI-UHFFFAOYSA-N
XLogP4.99
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 54.99
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-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 155183136) is 5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-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)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-methylpiperazin-1-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is KXBRIVQNJXHOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O/c1-21-31(39(3)37-36-21)23-19-28-30(34-20-23)25-8-9-29(40-14-12-38(2)13-15-40)35-32(25)41(28)27(18-22-10-16-42-17-11-22)24-6-4-5-7-26(24)33/h4-9,19-20,22,27H,10-18H2,1-3H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-(4-methylpiperazin-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-methylpiperazin-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 568.70 g/mol, XLogP of 4.99, 6 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-methylpiperazin-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 155183136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).