5-(1,3-benzodioxol-5-yl)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H20N2O3 — CID 58017179

IUPAC5-(1,3-benzodioxol-5-yl)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN1CC2CC(C1)c1ccc(-c3ccc4c(c3)OCO4)c(=O)n1C2
InChIInChI=1S/C19H20N2O3/c1-20-8-12-6-14(10-20)16-4-3-15(19(22)21(16)9-12)13-2-5-17-18(7-13)24-11-23-17/h2-5,7,12,14H,6,8-11H2,1H3
InChIKeyPDKOEAUISGOFHH-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.29
Rot. Bonds1

About 5-(1,3-benzodioxol-5-yl)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

5-(1,3-benzodioxol-5-yl)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 58017179) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID58017179
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name5-(1,3-benzodioxol-5-yl)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN1CC2CC(C1)c1ccc(-c3ccc4c(c3)OCO4)c(=O)n1C2
InChIInChI=1S/C19H20N2O3/c1-20-8-12-6-14(10-20)16-4-3-15(19(22)21(16)9-12)13-2-5-17-18(7-13)24-11-23-17/h2-5,7,12,14H,6,8-11H2,1H3
InChIKeyPDKOEAUISGOFHH-UHFFFAOYSA-N
XLogP2.29
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 58017179) is 5-(1,3-benzodioxol-5-yl)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN1CC2CC(C1)c1ccc(-c3ccc4c(c3)OCO4)c(=O)n1C2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is PDKOEAUISGOFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-20-8-12-6-14(10-20)16-4-3-15(19(22)21(16)9-12)13-2-5-17-18(7-13)24-11-23-17/h2-5,7,12,14H,6,8-11H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
5-(1,3-benzodioxol-5-yl)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 324.38 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 58017179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).