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

C23H17FN6O4 — CID 123401582

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

11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione (PubChem CID 123401582) has the molecular formula C23H17FN6O4 and a molecular weight of 460.43 g/mol. Its IUPAC name is 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-8-(2-fluorophenyl)-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: 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione
• PubChem CID: 123401582
• Molecular Formula: C23H17FN6O4
• Molecular Weight: 460.43 g/mol
• Exact Mass: 460.13
• IUPAC Name: 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-8-(2-fluorophenyl)-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(-c1ccccc1F)c1nc(NCC3COc4ccccc4O3)ncc21
• InChI: InChI=1S/C23H17FN6O4/c24-14-5-1-2-6-15(14)30-20-13(19-18(22(30)32)21(31)29-28-19)10-26-23(27-20)25-9-12-11-33-16-7-3-4-8-17(16)34-12/h1-8,10,12H,9,11H2,(H,25,26,27)(H2,28,29,31)
• InChIKey: LNWAXZJPFZEPPK-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 126.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.43
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-8-(2-fluorophenyl)-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 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-8-(2-fluorophenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-5,7-dione (CID 123401582) is 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-8-(2-fluorophenyl)-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 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-8-(2-fluorophenyl)-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 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-8-(2-fluorophenyl)-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(-c1ccccc1F)c1nc(NCC3COc4ccccc4O3)ncc21.

What is the InChIKey of 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-8-(2-fluorophenyl)-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 LNWAXZJPFZEPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O4/c24-14-5-1-2-6-15(14)30-20-13(19-18(22(30)32)21(31)29-28-19)10-26-23(27-20)25-9-12-11-33-16-7-3-4-8-17(16)34-12/h1-8,10,12H,9,11H2,(H,25,26,27)(H2,28,29,31).

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

11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-8-(2-fluorophenyl)-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 460.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-8-(2-fluorophenyl)-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 123401582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).