2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C17H16N2O2 — CID 58890844

IUPAC2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1cc(-c2nc3cccc4c3n2CCCC4=O)oc1C
InChIInChI=1S/C17H16N2O2/c1-10-9-15(21-11(10)2)17-18-13-6-3-5-12-14(20)7-4-8-19(17)16(12)13/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyDTOGCMDPQYZVHV-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.89
Rot. Bonds1

About 2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 58890844) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID58890844
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1cc(-c2nc3cccc4c3n2CCCC4=O)oc1C
InChIInChI=1S/C17H16N2O2/c1-10-9-15(21-11(10)2)17-18-13-6-3-5-12-14(20)7-4-8-19(17)16(12)13/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyDTOGCMDPQYZVHV-UHFFFAOYSA-N
XLogP3.89
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 58890844) is 2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is Cc1cc(-c2nc3cccc4c3n2CCCC4=O)oc1C.
What is the InChIKey of 2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is DTOGCMDPQYZVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-10-9-15(21-11(10)2)17-18-13-6-3-5-12-14(20)7-4-8-19(17)16(12)13/h3,5-6,9H,4,7-8H2,1-2H3.
What are the key properties of 2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 280.33 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 58890844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).