6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline

C31H23N5O2 — CID 4068278

About 6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline

6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline (PubChem CID 4068278) has the molecular formula C31H23N5O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline.

Molecular Properties

• Compound Name: 6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
• PubChem CID: 4068278
• Molecular Formula: C31H23N5O2
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.19
• IUPAC Name: 6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
• SMILES: c1ccc(-n2cc(C3Nc4ccccc4-c4nc5ccccc5n43)c(-c3ccc4c(c3)OCCO4)n2)cc1
• InChI: InChI=1S/C31H23N5O2/c1-2-8-21(9-3-1)35-19-23(29(34-35)20-14-15-27-28(18-20)38-17-16-37-27)31-32-24-11-5-4-10-22(24)30-33-25-12-6-7-13-26(25)36(30)31/h1-15,18-19,31-32H,16-17H2
• InChIKey: AKIIIEATIDDUMB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 66.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline?

The IUPAC name of 6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline (CID 4068278) is 6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline.

What is the SMILES notation for 6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline?

The canonical SMILES for 6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline is c1ccc(-n2cc(C3Nc4ccccc4-c4nc5ccccc5n43)c(-c3ccc4c(c3)OCCO4)n2)cc1.

What is the InChIKey of 6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline?

The InChIKey is AKIIIEATIDDUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O2/c1-2-8-21(9-3-1)35-19-23(29(34-35)20-14-15-27-28(18-20)38-17-16-37-27)31-32-24-11-5-4-10-22(24)30-33-25-12-6-7-13-26(25)36(30)31/h1-15,18-19,31-32H,16-17H2.

What are the key properties of 6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline?

6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline has a molecular weight of 497.56 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline is sourced from PubChem (CID 4068278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).