7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile

C26H12N4O — CID 140726026

About 7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile

7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile (PubChem CID 140726026) has the molecular formula C26H12N4O and a molecular weight of 396.41 g/mol. Its IUPAC name is 7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile.

Molecular Properties

• Compound Name: 7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile
• PubChem CID: 140726026
• Molecular Formula: C26H12N4O
• Molecular Weight: 396.41 g/mol
• Exact Mass: 396.10
• IUPAC Name: 7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile
• SMILES: [C-]#[N+]c1ccc2nc3c4ccc(C#N)c5c(-c6ccccc6)ccc(c(=O)n3c2c1)c54
• InChI: InChI=1S/C26H12N4O/c1-28-17-8-12-21-22(13-17)30-25(29-21)19-9-7-16(14-27)23-18(15-5-3-2-4-6-15)10-11-20(24(19)23)26(30)31/h2-13H
• InChIKey: UWDVDSUNXPPGIL-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 62.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.41
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile?

The IUPAC name of 7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile (CID 140726026) is 7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile.

What is the SMILES notation for 7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile?

The canonical SMILES for 7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile is [C-]#[N+]c1ccc2nc3c4ccc(C#N)c5c(-c6ccccc6)ccc(c(=O)n3c2c1)c54.

What is the InChIKey of 7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile?

The InChIKey is UWDVDSUNXPPGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12N4O/c1-28-17-8-12-21-22(13-17)30-25(29-21)19-9-7-16(14-27)23-18(15-5-3-2-4-6-15)10-11-20(24(19)23)26(30)31/h2-13H.

What are the key properties of 7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile?

7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile has a molecular weight of 396.41 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-isocyano-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaene-17-carbonitrile is sourced from PubChem (CID 140726026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).