3-(1-ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C24H22FN5O — CID 58266601

IUPAC3-(1-ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5cccc(F)c5)cc4c23)CC1
InChIInChI=1S/C24H22FN5O/c1-2-30-8-6-18(7-9-30)31-23-20(12-26)27-14-21-22(23)19-11-16(13-28-24(19)29-21)15-4-3-5-17(25)10-15/h3-5,10-11,13-14,18H,2,6-9H2,1H3,(H,28,29)
InChIKeyTYLRJQNPMOCNBN-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.65
Rot. Bonds4

About 3-(1-ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

3-(1-ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 58266601) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-(1-ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name3-(1-ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID58266601
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name3-(1-ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5cccc(F)c5)cc4c23)CC1
InChIInChI=1S/C24H22FN5O/c1-2-30-8-6-18(7-9-30)31-23-20(12-26)27-14-21-22(23)19-11-16(13-28-24(19)29-21)15-4-3-5-17(25)10-15/h3-5,10-11,13-14,18H,2,6-9H2,1H3,(H,28,29)
InChIKeyTYLRJQNPMOCNBN-UHFFFAOYSA-N
XLogP4.65
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1-ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 3-(1-ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 58266601) is 3-(1-ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 3-(1-ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 3-(1-ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5cccc(F)c5)cc4c23)CC1.
What is the InChIKey of 3-(1-ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is TYLRJQNPMOCNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c1-2-30-8-6-18(7-9-30)31-23-20(12-26)27-14-21-22(23)19-11-16(13-28-24(19)29-21)15-4-3-5-17(25)10-15/h3-5,10-11,13-14,18H,2,6-9H2,1H3,(H,28,29).
What are the key properties of 3-(1-ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
3-(1-ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 415.47 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpiperidin-4-yl)oxy-12-(3-fluorophenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).