2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)benzonitrile;1-(4-fluorophenyl)-6-methylindazole;(3Z)-penta-1,3-diene

C32H31FN4O — CID 168960953

About 2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)benzonitrile;1-(4-fluorophenyl)-6-methylindazole;(3Z)-penta-1,3-diene

2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)benzonitrile;1-(4-fluorophenyl)-6-methylindazole;(3Z)-penta-1,3-diene (PubChem CID 168960953) has the molecular formula C32H31FN4O and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)benzonitrile;1-(4-fluorophenyl)-6-methylindazole;(3Z)-penta-1,3-diene.

Molecular Properties

• Compound Name: 2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)benzonitrile;1-(4-fluorophenyl)-6-methylindazole;(3Z)-penta-1,3-diene
• PubChem CID: 168960953
• Molecular Formula: C32H31FN4O
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.25
• IUPAC Name: 2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)benzonitrile;1-(4-fluorophenyl)-6-methylindazole;(3Z)-penta-1,3-diene
• SMILES: C=C/C=C\C.Cc1ccc2cnn(-c3ccc(F)cc3)c2c1.N#Cc1ccccc1C(=O)N1CC2CC2C1
• InChI: InChI=1S/C14H11FN2.C13H12N2O.C5H8/c1-10-2-3-11-9-16-17(14(11)8-10)13-6-4-12(15)5-7-13;14-6-9-3-1-2-4-12(9)13(16)15-7-10-5-11(10)8-15;1-3-5-4-2/h2-9H,1H3;1-4,10-11H,5,7-8H2;3-5H,1H2,2H3/b;;5-4-
• InChIKey: QHCXZWBTEQJOQN-GDUSTKMHSA-N
• XLogP: 6.87
• TPSA: 61.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)benzonitrile;1-(4-fluorophenyl)-6-methylindazole;(3Z)-penta-1,3-diene?

The IUPAC name of 2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)benzonitrile;1-(4-fluorophenyl)-6-methylindazole;(3Z)-penta-1,3-diene (CID 168960953) is 2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)benzonitrile;1-(4-fluorophenyl)-6-methylindazole;(3Z)-penta-1,3-diene.

What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)benzonitrile;1-(4-fluorophenyl)-6-methylindazole;(3Z)-penta-1,3-diene?

The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)benzonitrile;1-(4-fluorophenyl)-6-methylindazole;(3Z)-penta-1,3-diene is C=C/C=C\C.Cc1ccc2cnn(-c3ccc(F)cc3)c2c1.N#Cc1ccccc1C(=O)N1CC2CC2C1.

What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)benzonitrile;1-(4-fluorophenyl)-6-methylindazole;(3Z)-penta-1,3-diene?

The InChIKey is QHCXZWBTEQJOQN-GDUSTKMHSA-N. The full InChI is InChI=1S/C14H11FN2.C13H12N2O.C5H8/c1-10-2-3-11-9-16-17(14(11)8-10)13-6-4-12(15)5-7-13;14-6-9-3-1-2-4-12(9)13(16)15-7-10-5-11(10)8-15;1-3-5-4-2/h2-9H,1H3;1-4,10-11H,5,7-8H2;3-5H,1H2,2H3/b;;5-4-.

What are the key properties of 2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)benzonitrile;1-(4-fluorophenyl)-6-methylindazole;(3Z)-penta-1,3-diene?

2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)benzonitrile;1-(4-fluorophenyl)-6-methylindazole;(3Z)-penta-1,3-diene has a molecular weight of 506.63 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-azabicyclo[3.1.0]hexane-3-carbonyl)benzonitrile;1-(4-fluorophenyl)-6-methylindazole;(3Z)-penta-1,3-diene is sourced from PubChem (CID 168960953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).