N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

C18H14F2N4O — CID 168862795

About N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (PubChem CID 168862795) has the molecular formula C18H14F2N4O and a molecular weight of 340.33 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
• PubChem CID: 168862795
• Molecular Formula: C18H14F2N4O
• Molecular Weight: 340.33 g/mol
• Exact Mass: 340.11
• IUPAC Name: N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
• SMILES: N#Cc1cc(NC(=O)N2C3CCC2c2ccnc(F)c2C3)ccc1F
• InChI: InChI=1S/C18H14F2N4O/c19-15-3-1-11(7-10(15)9-21)23-18(25)24-12-2-4-16(24)13-5-6-22-17(20)14(13)8-12/h1,3,5-7,12,16H,2,4,8H2,(H,23,25)
• InChIKey: QWJDRBBLRXEWSV-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 69.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.33
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?

The IUPAC name of N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (CID 168862795) is N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.

What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?

The canonical SMILES for N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is N#Cc1cc(NC(=O)N2C3CCC2c2ccnc(F)c2C3)ccc1F.

What is the InChIKey of N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?

The InChIKey is QWJDRBBLRXEWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O/c19-15-3-1-11(7-10(15)9-21)23-18(25)24-12-2-4-16(24)13-5-6-22-17(20)14(13)8-12/h1,3,5-7,12,16H,2,4,8H2,(H,23,25).

What are the key properties of N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?

N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide has a molecular weight of 340.33 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is sourced from PubChem (CID 168862795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).