3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile

C20H16N4O — CID 142469604

IUPAC3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile
SMILESCCN1Cc2ncc(-c3cccc(C#N)c3)cc2-n2cccc2C1=O
InChIInChI=1S/C20H16N4O/c1-2-23-13-17-19(24-8-4-7-18(24)20(23)25)10-16(12-22-17)15-6-3-5-14(9-15)11-21/h3-10,12H,2,13H2,1H3
InChIKeyLSMROWZOMVLSIG-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.39
Rot. Bonds2

About 3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile

3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile (PubChem CID 142469604) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile.

Molecular Properties

Compound Name3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile
PubChem CID142469604
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile
SMILESCCN1Cc2ncc(-c3cccc(C#N)c3)cc2-n2cccc2C1=O
InChIInChI=1S/C20H16N4O/c1-2-23-13-17-19(24-8-4-7-18(24)20(23)25)10-16(12-22-17)15-6-3-5-14(9-15)11-21/h3-10,12H,2,13H2,1H3
InChIKeyLSMROWZOMVLSIG-UHFFFAOYSA-N
XLogP3.39
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile?
The IUPAC name of 3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile (CID 142469604) is 3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile.
What is the SMILES notation for 3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile?
The canonical SMILES for 3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile is CCN1Cc2ncc(-c3cccc(C#N)c3)cc2-n2cccc2C1=O.
What is the InChIKey of 3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile?
The InChIKey is LSMROWZOMVLSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c1-2-23-13-17-19(24-8-4-7-18(24)20(23)25)10-16(12-22-17)15-6-3-5-14(9-15)11-21/h3-10,12H,2,13H2,1H3.
What are the key properties of 3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile?
3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile has a molecular weight of 328.38 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-ethyl-7-oxo-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-13-yl)benzonitrile is sourced from PubChem (CID 142469604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).