3-oxo-4-phenacyl-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile

C20H18N4O2 — CID 910941

IUPAC3-oxo-4-phenacyl-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(CC(=O)c4ccccc4)cnc13)CCCCC2
InChIInChI=1S/C20H18N4O2/c21-11-15-16-9-5-2-6-10-24(16)19-18(15)22-13-23(20(19)26)12-17(25)14-7-3-1-4-8-14/h1,3-4,7-8,13H,2,5-6,9-10,12H2
InChIKeyKPLAYWHCOFLMBC-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.68
Rot. Bonds3

About 3-oxo-4-phenacyl-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile

3-oxo-4-phenacyl-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile (PubChem CID 910941) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-oxo-4-phenacyl-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile.

Molecular Properties

Compound Name3-oxo-4-phenacyl-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
PubChem CID910941
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name3-oxo-4-phenacyl-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(CC(=O)c4ccccc4)cnc13)CCCCC2
InChIInChI=1S/C20H18N4O2/c21-11-15-16-9-5-2-6-10-24(16)19-18(15)22-13-23(20(19)26)12-17(25)14-7-3-1-4-8-14/h1,3-4,7-8,13H,2,5-6,9-10,12H2
InChIKeyKPLAYWHCOFLMBC-UHFFFAOYSA-N
XLogP2.68
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-phenacyl-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The IUPAC name of 3-oxo-4-phenacyl-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile (CID 910941) is 3-oxo-4-phenacyl-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile.
What is the SMILES notation for 3-oxo-4-phenacyl-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The canonical SMILES for 3-oxo-4-phenacyl-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile is N#Cc1c2n(c3c(=O)n(CC(=O)c4ccccc4)cnc13)CCCCC2.
What is the InChIKey of 3-oxo-4-phenacyl-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The InChIKey is KPLAYWHCOFLMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c21-11-15-16-9-5-2-6-10-24(16)19-18(15)22-13-23(20(19)26)12-17(25)14-7-3-1-4-8-14/h1,3-4,7-8,13H,2,5-6,9-10,12H2.
What are the key properties of 3-oxo-4-phenacyl-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
3-oxo-4-phenacyl-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile has a molecular weight of 346.39 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-phenacyl-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile is sourced from PubChem (CID 910941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).