3-[6-oxo-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile

C23H19N5O2 — CID 78519943

About 3-[6-oxo-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile

3-[6-oxo-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile (PubChem CID 78519943) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-[6-oxo-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-oxo-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile
• PubChem CID: 78519943
• Molecular Formula: C23H19N5O2
• Molecular Weight: 397.44 g/mol
• Exact Mass: 397.15
• IUPAC Name: 3-[6-oxo-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(=O)n3c2C2CC(CN(C(=O)c4cncnc4)C2)C3)c1
• InChI: InChI=1S/C23H19N5O2/c24-8-15-2-1-3-17(6-15)20-4-5-21(29)28-12-16-7-18(22(20)28)13-27(11-16)23(30)19-9-25-14-26-10-19/h1-6,9-10,14,16,18H,7,11-13H2
• InChIKey: ZPSYSGUGRMIRLZ-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 91.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.44
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile?

The IUPAC name of 3-[6-oxo-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile (CID 78519943) is 3-[6-oxo-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile.

What is the SMILES notation for 3-[6-oxo-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile?

The canonical SMILES for 3-[6-oxo-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n3c2C2CC(CN(C(=O)c4cncnc4)C2)C3)c1.

What is the InChIKey of 3-[6-oxo-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile?

The InChIKey is ZPSYSGUGRMIRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c24-8-15-2-1-3-17(6-15)20-4-5-21(29)28-12-16-7-18(22(20)28)13-27(11-16)23(30)19-9-25-14-26-10-19/h1-6,9-10,14,16,18H,7,11-13H2.

What are the key properties of 3-[6-oxo-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile?

3-[6-oxo-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile has a molecular weight of 397.44 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-oxo-11-(pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzonitrile is sourced from PubChem (CID 78519943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).