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

C22H13Cl2N5O3 — CID 66508952

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

11-(2,5-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66508952) has the molecular formula C22H13Cl2N5O3 and a molecular weight of 466.28 g/mol. Its IUPAC name is 11-(2,5-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 11-(2,5-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
• PubChem CID: 66508952
• Molecular Formula: C22H13Cl2N5O3
• Molecular Weight: 466.28 g/mol
• Exact Mass: 465.04
• IUPAC Name: 11-(2,5-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
• SMILES: O=c1c2cnc3nc(-c4ccc5c(c4)OCCO5)nn3c2ccn1-c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C22H13Cl2N5O3/c23-13-2-3-15(24)17(10-13)28-6-5-16-14(21(28)30)11-25-22-26-20(27-29(16)22)12-1-4-18-19(9-12)32-8-7-31-18/h1-6,9-11H,7-8H2
• InChIKey: NPQJOSDXJGYTPM-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 83.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.28
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-(2,5-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 11-(2,5-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66508952) is 11-(2,5-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 11-(2,5-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 11-(2,5-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2cnc3nc(-c4ccc5c(c4)OCCO5)nn3c2ccn1-c1cc(Cl)ccc1Cl.

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

The InChIKey is NPQJOSDXJGYTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2N5O3/c23-13-2-3-15(24)17(10-13)28-6-5-16-14(21(28)30)11-25-22-26-20(27-29(16)22)12-1-4-18-19(9-12)32-8-7-31-18/h1-6,9-11H,7-8H2.

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

11-(2,5-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 466.28 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,5-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 66508952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).