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

C18H18FN5O — CID 53251376

IUPAC3-(1-ethylpiperidin-4-yl)oxy-12-fluoro-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(F)cc4c23)CC1
InChIInChI=1S/C18H18FN5O/c1-2-24-5-3-12(4-6-24)25-17-14(8-20)21-10-15-16(17)13-7-11(19)9-22-18(13)23-15/h7,9-10,12H,2-6H2,1H3,(H,22,23)
InChIKeyBUOWHSCKBJPSRT-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.98
Rot. Bonds3

About 3-(1-ethylpiperidin-4-yl)oxy-12-fluoro-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-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 53251376) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-(1-ethylpiperidin-4-yl)oxy-12-fluoro-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-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID53251376
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name3-(1-ethylpiperidin-4-yl)oxy-12-fluoro-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(F)cc4c23)CC1
InChIInChI=1S/C18H18FN5O/c1-2-24-5-3-12(4-6-24)25-17-14(8-20)21-10-15-16(17)13-7-11(19)9-22-18(13)23-15/h7,9-10,12H,2-6H2,1H3,(H,22,23)
InChIKeyBUOWHSCKBJPSRT-UHFFFAOYSA-N
XLogP2.98
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1-ethylpiperidin-4-yl)oxy-12-fluoro-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-fluoro-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-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 53251376) is 3-(1-ethylpiperidin-4-yl)oxy-12-fluoro-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-fluoro-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-fluoro-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(F)cc4c23)CC1.
What is the InChIKey of 3-(1-ethylpiperidin-4-yl)oxy-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is BUOWHSCKBJPSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-2-24-5-3-12(4-6-24)25-17-14(8-20)21-10-15-16(17)13-7-11(19)9-22-18(13)23-15/h7,9-10,12H,2-6H2,1H3,(H,22,23).
What are the key properties of 3-(1-ethylpiperidin-4-yl)oxy-12-fluoro-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-fluoro-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 339.37 g/mol, XLogP of 2.98, 3 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-fluoro-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 53251376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).