12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C22H18FN5 — CID 44546037

IUPAC12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(C4(F)CCNCC4)cc3)cc12
InChIInChI=1S/C22H18FN5/c23-22(5-7-25-8-6-22)16-3-1-14(2-4-16)15-9-19-18-10-17(11-24)26-13-20(18)28-21(19)27-12-15/h1-4,9-10,12-13,25H,5-8H2,(H,27,28)
InChIKeyGXIVWDFYMVBXNP-UHFFFAOYSA-N
MW371.42 g/mol
LogP4.20
Rot. Bonds2

About 12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 44546037) has the molecular formula C22H18FN5 and a molecular weight of 371.42 g/mol. Its IUPAC name is 12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID44546037
Molecular FormulaC22H18FN5
Molecular Weight371.42 g/mol
Exact Mass371.15
IUPAC Name12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(C4(F)CCNCC4)cc3)cc12
InChIInChI=1S/C22H18FN5/c23-22(5-7-25-8-6-22)16-3-1-14(2-4-16)15-9-19-18-10-17(11-24)26-13-20(18)28-21(19)27-12-15/h1-4,9-10,12-13,25H,5-8H2,(H,27,28)
InChIKeyGXIVWDFYMVBXNP-UHFFFAOYSA-N
XLogP4.20
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 44546037) is 12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(C4(F)CCNCC4)cc3)cc12.
What is the InChIKey of 12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is GXIVWDFYMVBXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5/c23-22(5-7-25-8-6-22)16-3-1-14(2-4-16)15-9-19-18-10-17(11-24)26-13-20(18)28-21(19)27-12-15/h1-4,9-10,12-13,25H,5-8H2,(H,27,28).
What are the key properties of 12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 371.42 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 44546037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).