2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile

C27H14N2O2 — CID 118390431

About 2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile

2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile (PubChem CID 118390431) has the molecular formula C27H14N2O2 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile
• PubChem CID: 118390431
• Molecular Formula: C27H14N2O2
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.11
• IUPAC Name: 2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc2c(=O)n3c(=O)c4ccccc4c4cccc(c2c1)c43
• InChI: InChI=1S/C27H14N2O2/c28-15-17-6-1-2-7-18(17)16-12-13-23-24(14-16)21-11-5-10-20-19-8-3-4-9-22(19)26(30)29(25(20)21)27(23)31/h1-14H
• InChIKey: CSKAAEZACJSLAN-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 62.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile?

The IUPAC name of 2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile (CID 118390431) is 2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile.

What is the SMILES notation for 2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile?

The canonical SMILES for 2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile is N#Cc1ccccc1-c1ccc2c(=O)n3c(=O)c4ccccc4c4cccc(c2c1)c43.

What is the InChIKey of 2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile?

The InChIKey is CSKAAEZACJSLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14N2O2/c28-15-17-6-1-2-7-18(17)16-12-13-23-24(14-16)21-11-5-10-20-19-8-3-4-9-22(19)26(30)29(25(20)21)27(23)31/h1-14H.

What are the key properties of 2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile?

2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile has a molecular weight of 398.42 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile is sourced from PubChem (CID 118390431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).