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

C17H17N3O — CID 163762983

IUPAC2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(CC3=CCCC=C3)nc3cccc1c32
InChIInChI=1S/C17H17N3O/c21-17-13-7-4-8-14-16(13)20(10-9-18-17)15(19-14)11-12-5-2-1-3-6-12/h2,4-8H,1,3,9-11H2,(H,18,21)
InChIKeyLZURVNIMGXXEJU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.60
Rot. Bonds2

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

2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 163762983) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID163762983
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(CC3=CCCC=C3)nc3cccc1c32
InChIInChI=1S/C17H17N3O/c21-17-13-7-4-8-14-16(13)20(10-9-18-17)15(19-14)11-12-5-2-1-3-6-12/h2,4-8H,1,3,9-11H2,(H,18,21)
InChIKeyLZURVNIMGXXEJU-UHFFFAOYSA-N
XLogP2.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 163762983) is 2-(cyclohexa-1,5-dien-1-ylmethyl)-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-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(CC3=CCCC=C3)nc3cccc1c32.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is LZURVNIMGXXEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c21-17-13-7-4-8-14-16(13)20(10-9-18-17)15(19-14)11-12-5-2-1-3-6-12/h2,4-8H,1,3,9-11H2,(H,18,21).
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 279.34 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 163762983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).