N-[5-(4-chlorophenyl)-4-ethyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C25H19ClN6O4 — CID 66507105

About N-[5-(4-chlorophenyl)-4-ethyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[5-(4-chlorophenyl)-4-ethyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 66507105) has the molecular formula C25H19ClN6O4 and a molecular weight of 502.92 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-4-ethyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-chlorophenyl)-4-ethyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 66507105
• Molecular Formula: C25H19ClN6O4
• Molecular Weight: 502.92 g/mol
• Exact Mass: 502.12
• IUPAC Name: N-[5-(4-chlorophenyl)-4-ethyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: CCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc5c(c4)OCCO5)ccc32)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C25H19ClN6O4/c1-2-17-21(14-3-6-16(26)7-4-14)23-28-27-22-18(32(23)29-17)9-10-31(25(22)34)30-24(33)15-5-8-19-20(13-15)36-12-11-35-19/h3-10,13H,2,11-12H2,1H3,(H,30,33)
• InChIKey: ICDCXFBLJXNYCM-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 112.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.92
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-4-ethyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[5-(4-chlorophenyl)-4-ethyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 66507105) is N-[5-(4-chlorophenyl)-4-ethyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[5-(4-chlorophenyl)-4-ethyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[5-(4-chlorophenyl)-4-ethyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc5c(c4)OCCO5)ccc32)c1-c1ccc(Cl)cc1.

What is the InChIKey of N-[5-(4-chlorophenyl)-4-ethyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is ICDCXFBLJXNYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6O4/c1-2-17-21(14-3-6-16(26)7-4-14)23-28-27-22-18(32(23)29-17)9-10-31(25(22)34)30-24(33)15-5-8-19-20(13-15)36-12-11-35-19/h3-10,13H,2,11-12H2,1H3,(H,30,33).

What are the key properties of N-[5-(4-chlorophenyl)-4-ethyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[5-(4-chlorophenyl)-4-ethyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 502.92 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-chlorophenyl)-4-ethyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 66507105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).