5-oxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C12H16N4O2 — CID 140800553

IUPAC5-oxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESNC(=O)C1=CN2CC3NC(=O)CCN3CC2=CC1
InChIInChI=1S/C12H16N4O2/c13-12(18)8-1-2-9-6-15-4-3-11(17)14-10(15)7-16(9)5-8/h2,5,10H,1,3-4,6-7H2,(H2,13,18)(H,14,17)
InChIKeyASJRNCWLRSKSDT-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.89
Rot. Bonds1

About 5-oxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

5-oxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 140800553) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 5-oxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name5-oxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID140800553
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name5-oxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESNC(=O)C1=CN2CC3NC(=O)CCN3CC2=CC1
InChIInChI=1S/C12H16N4O2/c13-12(18)8-1-2-9-6-15-4-3-11(17)14-10(15)7-16(9)5-8/h2,5,10H,1,3-4,6-7H2,(H2,13,18)(H,14,17)
InChIKeyASJRNCWLRSKSDT-UHFFFAOYSA-N
XLogP-0.89
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of 5-oxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 140800553) is 5-oxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for 5-oxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for 5-oxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is NC(=O)C1=CN2CC3NC(=O)CCN3CC2=CC1.
What is the InChIKey of 5-oxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is ASJRNCWLRSKSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c13-12(18)8-1-2-9-6-15-4-3-11(17)14-10(15)7-16(9)5-8/h2,5,10H,1,3-4,6-7H2,(H2,13,18)(H,14,17).
What are the key properties of 5-oxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
5-oxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 248.29 g/mol, XLogP of -0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 140800553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).