8-benzyl-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione

C24H20N6O4 — CID 90409815

About 8-benzyl-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione

8-benzyl-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione (PubChem CID 90409815) has the molecular formula C24H20N6O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is 8-benzyl-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione.

Molecular Properties

• Compound Name: 8-benzyl-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione
• PubChem CID: 90409815
• Molecular Formula: C24H20N6O4
• Molecular Weight: 456.46 g/mol
• Exact Mass: 456.15
• IUPAC Name: 8-benzyl-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione
• SMILES: O=c1[nH][nH]c2c1c(=O)n(Cc1ccccc1)c1nc(NC[C@H]3COc4ccccc4O3)ncc21
• InChI: InChI=1S/C24H20N6O4/c31-22-19-20(28-29-22)16-11-26-24(25-10-15-13-33-17-8-4-5-9-18(17)34-15)27-21(16)30(23(19)32)12-14-6-2-1-3-7-14/h1-9,11,15H,10,12-13H2,(H,25,26,27)(H2,28,29,31)/t15-/m0/s1
• InChIKey: BAZUNKUFISYIBP-HNNXBMFYSA-N
• XLogP: 2.26
• TPSA: 126.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.46
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione?

The IUPAC name of 8-benzyl-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione (CID 90409815) is 8-benzyl-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione.

What is the SMILES notation for 8-benzyl-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione?

The canonical SMILES for 8-benzyl-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione is O=c1[nH][nH]c2c1c(=O)n(Cc1ccccc1)c1nc(NC[C@H]3COc4ccccc4O3)ncc21.

What is the InChIKey of 8-benzyl-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione?

The InChIKey is BAZUNKUFISYIBP-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20N6O4/c31-22-19-20(28-29-22)16-11-26-24(25-10-15-13-33-17-8-4-5-9-18(17)34-15)27-21(16)30(23(19)32)12-14-6-2-1-3-7-14/h1-9,11,15H,10,12-13H2,(H,25,26,27)(H2,28,29,31)/t15-/m0/s1.

What are the key properties of 8-benzyl-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione?

8-benzyl-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione has a molecular weight of 456.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzyl-11-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione is sourced from PubChem (CID 90409815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).