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

C25H21N5O5 — CID 66502460

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

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-(2,4-dimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66502460) has the molecular formula C25H21N5O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-(2,4-dimethoxyphenyl)-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-(2,4-dimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
• PubChem CID: 66502460
• Molecular Formula: C25H21N5O5
• Molecular Weight: 471.47 g/mol
• Exact Mass: 471.15
• IUPAC Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-(2,4-dimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
• SMILES: COc1ccc(-n2ccc3c(cnc4nc(-c5ccc6c(c5)OCCCO6)nn43)c2=O)c(OC)c1
• InChI: InChI=1S/C25H21N5O5/c1-32-16-5-6-19(21(13-16)33-2)29-9-8-18-17(24(29)31)14-26-25-27-23(28-30(18)25)15-4-7-20-22(12-15)35-11-3-10-34-20/h4-9,12-14H,3,10-11H2,1-2H3
• InChIKey: RZWCBWAIIUKBLG-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 102.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.47
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-(2,4-dimethoxyphenyl)-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-(2,4-dimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66502460) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-(2,4-dimethoxyphenyl)-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-(2,4-dimethoxyphenyl)-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-(2,4-dimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COc1ccc(-n2ccc3c(cnc4nc(-c5ccc6c(c5)OCCCO6)nn43)c2=O)c(OC)c1.

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

The InChIKey is RZWCBWAIIUKBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5/c1-32-16-5-6-19(21(13-16)33-2)29-9-8-18-17(24(29)31)14-26-25-27-23(28-30(18)25)15-4-7-20-22(12-15)35-11-3-10-34-20/h4-9,12-14H,3,10-11H2,1-2H3.

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

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-(2,4-dimethoxyphenyl)-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 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-(2,4-dimethoxyphenyl)-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 66502460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).