N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide;8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C25H27N5O3 — CID 145087195

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide;8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide;8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 145087195) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide;8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide;8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• PubChem CID: 145087195
• Molecular Formula: C25H27N5O3
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.21
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide;8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• SMILES: Cc1cc(-c2ccc3c(n2)N(C)C2CCN3C2)ccn1.O=CNc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H18N4.C9H9NO3/c1-11-9-12(5-7-17-11)14-3-4-15-16(18-14)19(2)13-6-8-20(15)10-13;11-6-10-7-1-2-8-9(5-7)13-4-3-12-8/h3-5,7,9,13H,6,8,10H2,1-2H3;1-2,5-6H,3-4H2,(H,10,11)
• InChIKey: IBIZNVLMHMPSDT-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide;8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide;8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 145087195) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide;8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide;8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide;8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is Cc1cc(-c2ccc3c(n2)N(C)C2CCN3C2)ccn1.O=CNc1ccc2c(c1)OCCO2.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide;8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The InChIKey is IBIZNVLMHMPSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4.C9H9NO3/c1-11-9-12(5-7-17-11)14-3-4-15-16(18-14)19(2)13-6-8-20(15)10-13;11-6-10-7-1-2-8-9(5-7)13-4-3-12-8/h3-5,7,9,13H,6,8,10H2,1-2H3;1-2,5-6H,3-4H2,(H,10,11).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide;8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide;8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 445.52 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide;8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 145087195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).