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

C37H46FN9O — CID 155166487

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(1-methylpiperidin-4-yl)piperazin-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(C5CCN(C)CC5)CC4)nc3n(C(CC3CCOCC3)c3ccccc3F)c2c1
InChIInChI=1S/C37H46FN9O/c1-25-36(44(3)42-41-25)27-23-33-35(39-24-27)30-8-9-34(46-18-16-45(17-19-46)28-10-14-43(2)15-11-28)40-37(30)47(33)32(22-26-12-20-48-21-13-26)29-6-4-5-7-31(29)38/h4-9,23-24,26,28,32H,10-22H2,1-3H3
InChIKeyUMMHSPZWXBIOKT-UHFFFAOYSA-N
MW651.84 g/mol
LogP5.45
Rot. Bonds7

About 5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 155166487) has the molecular formula C37H46FN9O and a molecular weight of 651.84 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID155166487
Molecular FormulaC37H46FN9O
Molecular Weight651.84 g/mol
Exact Mass651.38
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(1-methylpiperidin-4-yl)piperazin-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(C5CCN(C)CC5)CC4)nc3n(C(CC3CCOCC3)c3ccccc3F)c2c1
InChIInChI=1S/C37H46FN9O/c1-25-36(44(3)42-41-25)27-23-33-35(39-24-27)30-8-9-34(46-18-16-45(17-19-46)28-10-14-43(2)15-11-28)40-37(30)47(33)32(22-26-12-20-48-21-13-26)29-6-4-5-7-31(29)38/h4-9,23-24,26,28,32H,10-22H2,1-3H3
InChIKeyUMMHSPZWXBIOKT-UHFFFAOYSA-N
XLogP5.45
TPSA80.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.84
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 155166487) is 5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-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(C5CCN(C)CC5)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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is UMMHSPZWXBIOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46FN9O/c1-25-36(44(3)42-41-25)27-23-33-35(39-24-27)30-8-9-34(46-18-16-45(17-19-46)28-10-14-43(2)15-11-28)40-37(30)47(33)32(22-26-12-20-48-21-13-26)29-6-4-5-7-31(29)38/h4-9,23-24,26,28,32H,10-22H2,1-3H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-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 651.84 g/mol, XLogP of 5.45, 7 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)-8-[1-(2-fluorophenyl)-2-(oxan-4-yl)ethyl]-11-[4-(1-methylpiperidin-4-yl)piperazin-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 155166487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).