N-[4-(1-cyanocyclopropyl)phenyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide

C23H19N3O2 — CID 100769355

About N-[4-(1-cyanocyclopropyl)phenyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide

N-[4-(1-cyanocyclopropyl)phenyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 100769355) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is N-[4-(1-cyanocyclopropyl)phenyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1-cyanocyclopropyl)phenyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
• PubChem CID: 100769355
• Molecular Formula: C23H19N3O2
• Molecular Weight: 369.42 g/mol
• Exact Mass: 369.15
• IUPAC Name: N-[4-(1-cyanocyclopropyl)phenyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
• SMILES: N#CC1(c2ccc(NC(=O)c3cn4c5c(cccc5c3=O)CCC4)cc2)CC1
• InChI: InChI=1S/C23H19N3O2/c24-14-23(10-11-23)16-6-8-17(9-7-16)25-22(28)19-13-26-12-2-4-15-3-1-5-18(20(15)26)21(19)27/h1,3,5-9,13H,2,4,10-12H2,(H,25,28)
• InChIKey: NDDIVRCLFOPJQX-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 74.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyanocyclopropyl)phenyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?

The IUPAC name of N-[4-(1-cyanocyclopropyl)phenyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide (CID 100769355) is N-[4-(1-cyanocyclopropyl)phenyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide.

What is the SMILES notation for N-[4-(1-cyanocyclopropyl)phenyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?

The canonical SMILES for N-[4-(1-cyanocyclopropyl)phenyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide is N#CC1(c2ccc(NC(=O)c3cn4c5c(cccc5c3=O)CCC4)cc2)CC1.

What is the InChIKey of N-[4-(1-cyanocyclopropyl)phenyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?

The InChIKey is NDDIVRCLFOPJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c24-14-23(10-11-23)16-6-8-17(9-7-16)25-22(28)19-13-26-12-2-4-15-3-1-5-18(20(15)26)21(19)27/h1,3,5-9,13H,2,4,10-12H2,(H,25,28).

What are the key properties of N-[4-(1-cyanocyclopropyl)phenyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?

N-[4-(1-cyanocyclopropyl)phenyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-cyanocyclopropyl)phenyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 100769355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).