5-amino-3-oxo-7-phenyl-8-oxa-4-azatricyclo[7.5.0.02,6]tetradeca-1(9),4-diene-2,6-dicarbonitrile

C20H18N4O2 — CID 110875304

IUPAC5-amino-3-oxo-7-phenyl-8-oxa-4-azatricyclo[7.5.0.02,6]tetradeca-1(9),4-diene-2,6-dicarbonitrile
SMILESN#CC12C(=O)N=C(N)C1(C#N)C(c1ccccc1)OC1=C2CCCCC1
InChIInChI=1S/C20H18N4O2/c21-11-19-14-9-5-2-6-10-15(14)26-16(13-7-3-1-4-8-13)20(19,12-22)17(23)24-18(19)25/h1,3-4,7-8,16H,2,5-6,9-10H2,(H2,23,24,25)
InChIKeyMZOHOKKQMJOREC-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.89
Rot. Bonds1

About 5-amino-3-oxo-7-phenyl-8-oxa-4-azatricyclo[7.5.0.02,6]tetradeca-1(9),4-diene-2,6-dicarbonitrile

5-amino-3-oxo-7-phenyl-8-oxa-4-azatricyclo[7.5.0.02,6]tetradeca-1(9),4-diene-2,6-dicarbonitrile (PubChem CID 110875304) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-amino-3-oxo-7-phenyl-8-oxa-4-azatricyclo[7.5.0.02,6]tetradeca-1(9),4-diene-2,6-dicarbonitrile.

Molecular Properties

Compound Name5-amino-3-oxo-7-phenyl-8-oxa-4-azatricyclo[7.5.0.02,6]tetradeca-1(9),4-diene-2,6-dicarbonitrile
PubChem CID110875304
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name5-amino-3-oxo-7-phenyl-8-oxa-4-azatricyclo[7.5.0.02,6]tetradeca-1(9),4-diene-2,6-dicarbonitrile
SMILESN#CC12C(=O)N=C(N)C1(C#N)C(c1ccccc1)OC1=C2CCCCC1
InChIInChI=1S/C20H18N4O2/c21-11-19-14-9-5-2-6-10-15(14)26-16(13-7-3-1-4-8-13)20(19,12-22)17(23)24-18(19)25/h1,3-4,7-8,16H,2,5-6,9-10H2,(H2,23,24,25)
InChIKeyMZOHOKKQMJOREC-UHFFFAOYSA-N
XLogP2.89
TPSA112.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-oxo-7-phenyl-8-oxa-4-azatricyclo[7.5.0.02,6]tetradeca-1(9),4-diene-2,6-dicarbonitrile?
The IUPAC name of 5-amino-3-oxo-7-phenyl-8-oxa-4-azatricyclo[7.5.0.02,6]tetradeca-1(9),4-diene-2,6-dicarbonitrile (CID 110875304) is 5-amino-3-oxo-7-phenyl-8-oxa-4-azatricyclo[7.5.0.02,6]tetradeca-1(9),4-diene-2,6-dicarbonitrile.
What is the SMILES notation for 5-amino-3-oxo-7-phenyl-8-oxa-4-azatricyclo[7.5.0.02,6]tetradeca-1(9),4-diene-2,6-dicarbonitrile?
The canonical SMILES for 5-amino-3-oxo-7-phenyl-8-oxa-4-azatricyclo[7.5.0.02,6]tetradeca-1(9),4-diene-2,6-dicarbonitrile is N#CC12C(=O)N=C(N)C1(C#N)C(c1ccccc1)OC1=C2CCCCC1.
What is the InChIKey of 5-amino-3-oxo-7-phenyl-8-oxa-4-azatricyclo[7.5.0.02,6]tetradeca-1(9),4-diene-2,6-dicarbonitrile?
The InChIKey is MZOHOKKQMJOREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c21-11-19-14-9-5-2-6-10-15(14)26-16(13-7-3-1-4-8-13)20(19,12-22)17(23)24-18(19)25/h1,3-4,7-8,16H,2,5-6,9-10H2,(H2,23,24,25).
What are the key properties of 5-amino-3-oxo-7-phenyl-8-oxa-4-azatricyclo[7.5.0.02,6]tetradeca-1(9),4-diene-2,6-dicarbonitrile?
5-amino-3-oxo-7-phenyl-8-oxa-4-azatricyclo[7.5.0.02,6]tetradeca-1(9),4-diene-2,6-dicarbonitrile has a molecular weight of 346.39 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-oxo-7-phenyl-8-oxa-4-azatricyclo[7.5.0.02,6]tetradeca-1(9),4-diene-2,6-dicarbonitrile is sourced from PubChem (CID 110875304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).