2-(4,5-dimethylfuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C16H15N3O2 — CID 20779921

IUPAC2-(4,5-dimethylfuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1cc(-c2nc3cccc4c3n2CCNC4=O)oc1C
InChIInChI=1S/C16H15N3O2/c1-9-8-13(21-10(9)2)15-18-12-5-3-4-11-14(12)19(15)7-6-17-16(11)20/h3-5,8H,6-7H2,1-2H3,(H,17,20)
InChIKeyJVYIGGQVMLJYLD-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.66
Rot. Bonds1

About 2-(4,5-dimethylfuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-(4,5-dimethylfuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 20779921) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(4,5-dimethylfuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-(4,5-dimethylfuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID20779921
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name2-(4,5-dimethylfuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCc1cc(-c2nc3cccc4c3n2CCNC4=O)oc1C
InChIInChI=1S/C16H15N3O2/c1-9-8-13(21-10(9)2)15-18-12-5-3-4-11-14(12)19(15)7-6-17-16(11)20/h3-5,8H,6-7H2,1-2H3,(H,17,20)
InChIKeyJVYIGGQVMLJYLD-UHFFFAOYSA-N
XLogP2.66
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethylfuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-(4,5-dimethylfuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 20779921) is 2-(4,5-dimethylfuran-2-yl)-1,3,10-triazatricyclo[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)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-(4,5-dimethylfuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is Cc1cc(-c2nc3cccc4c3n2CCNC4=O)oc1C.
What is the InChIKey of 2-(4,5-dimethylfuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is JVYIGGQVMLJYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-9-8-13(21-10(9)2)15-18-12-5-3-4-11-14(12)19(15)7-6-17-16(11)20/h3-5,8H,6-7H2,1-2H3,(H,17,20).
What are the key properties of 2-(4,5-dimethylfuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-(4,5-dimethylfuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 281.31 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethylfuran-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 20779921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).