4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C25H21N5O5 — CID 66508694

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66508694) has the molecular formula C25H21N5O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
• PubChem CID: 66508694
• Molecular Formula: C25H21N5O5
• Molecular Weight: 471.47 g/mol
• Exact Mass: 471.15
• IUPAC Name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
• SMILES: COc1ccc(Cn2ccc3c(cnc4nc(-c5ccc6c(c5)OCCO6)nn43)c2=O)cc1OC
• InChI: InChI=1S/C25H21N5O5/c1-32-19-5-3-15(11-21(19)33-2)14-29-8-7-18-17(24(29)31)13-26-25-27-23(28-30(18)25)16-4-6-20-22(12-16)35-10-9-34-20/h3-8,11-13H,9-10,14H2,1-2H3
• InChIKey: MQQOMJJXFADFAY-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 102.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.47
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66508694) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COc1ccc(Cn2ccc3c(cnc4nc(-c5ccc6c(c5)OCCO6)nn43)c2=O)cc1OC.

What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

The InChIKey is MQQOMJJXFADFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5/c1-32-19-5-3-15(11-21(19)33-2)14-29-8-7-18-17(24(29)31)13-26-25-27-23(28-30(18)25)16-4-6-20-22(12-16)35-10-9-34-20/h3-8,11-13H,9-10,14H2,1-2H3.

What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 471.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66508694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).