[4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone

C20H12N2O2 — CID 70257091

IUPAC[4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone
SMILESO=C(c1ccc(C(=O)N2c3ccccc32)cc1)N1c2ccccc21
InChIInChI=1S/C20H12N2O2/c23-19(21-15-5-1-2-6-16(15)21)13-9-11-14(12-10-13)20(24)22-17-7-3-4-8-18(17)22/h1-12H
InChIKeyRPESSMZIPYBFDO-UHFFFAOYSA-N
MW312.33 g/mol
LogP4.27
Rot. Bonds2

About [4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone

[4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone (PubChem CID 70257091) has the molecular formula C20H12N2O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is [4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone.

Molecular Properties

Compound Name[4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone
PubChem CID70257091
Molecular FormulaC20H12N2O2
Molecular Weight312.33 g/mol
Exact Mass312.09
IUPAC Name[4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone
SMILESO=C(c1ccc(C(=O)N2c3ccccc32)cc1)N1c2ccccc21
InChIInChI=1S/C20H12N2O2/c23-19(21-15-5-1-2-6-16(15)21)13-9-11-14(12-10-13)20(24)22-17-7-3-4-8-18(17)22/h1-12H
InChIKeyRPESSMZIPYBFDO-UHFFFAOYSA-N
XLogP4.27
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone?
The IUPAC name of [4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone (CID 70257091) is [4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone.
What is the SMILES notation for [4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone?
The canonical SMILES for [4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone is O=C(c1ccc(C(=O)N2c3ccccc32)cc1)N1c2ccccc21.
What is the InChIKey of [4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone?
The InChIKey is RPESSMZIPYBFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O2/c23-19(21-15-5-1-2-6-16(15)21)13-9-11-14(12-10-13)20(24)22-17-7-3-4-8-18(17)22/h1-12H.
What are the key properties of [4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone?
[4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone has a molecular weight of 312.33 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)phenyl]-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)methanone is sourced from PubChem (CID 70257091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).