N-[3-cyano-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-1,3-benzodioxole-5-carboxamide

C26H22N4O4 — CID 3305556

About N-[3-cyano-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-cyano-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3305556) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is N-[3-cyano-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-cyano-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 3305556
• Molecular Formula: C26H22N4O4
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.16
• IUPAC Name: N-[3-cyano-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-1,3-benzodioxole-5-carboxamide
• SMILES: N#Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C26H22N4O4/c27-11-18-9-20(28-26(32)17-4-7-23-24(10-17)34-15-33-23)5-6-21(18)29-12-16-8-19(14-29)22-2-1-3-25(31)30(22)13-16/h1-7,9-10,16,19H,8,12-15H2,(H,28,32)
• InChIKey: HBTCZCQJPPJMJP-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[3-cyano-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 3305556) is N-[3-cyano-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[3-cyano-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[3-cyano-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-1,3-benzodioxole-5-carboxamide is N#Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of N-[3-cyano-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is HBTCZCQJPPJMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c27-11-18-9-20(28-26(32)17-4-7-23-24(10-17)34-15-33-23)5-6-21(18)29-12-16-8-19(14-29)22-2-1-3-25(31)30(22)13-16/h1-7,9-10,16,19H,8,12-15H2,(H,28,32).

What are the key properties of N-[3-cyano-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-1,3-benzodioxole-5-carboxamide?

N-[3-cyano-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3305556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).