3-[[(1R,9S)-6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile

C24H22N4O — CID 7051829

About 3-[[(1R,9S)-6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile

3-[[(1R,9S)-6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile (PubChem CID 7051829) has the molecular formula C24H22N4O and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-[[(1R,9S)-6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[(1R,9S)-6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
• PubChem CID: 7051829
• Molecular Formula: C24H22N4O
• Molecular Weight: 382.47 g/mol
• Exact Mass: 382.18
• IUPAC Name: 3-[[(1R,9S)-6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
• SMILES: N#Cc1cccc(CN2C[C@@H]3C[C@H](C2)c2c(-c4cccnc4)ccc(=O)n2C3)c1
• InChI: InChI=1S/C24H22N4O/c25-11-17-3-1-4-18(9-17)13-27-14-19-10-21(16-27)24-22(20-5-2-8-26-12-20)6-7-23(29)28(24)15-19/h1-9,12,19,21H,10,13-16H2/t19-,21+/m0/s1
• InChIKey: XMHIBLXWEUYDBY-PZJWPPBQSA-N
• XLogP: 3.40
• TPSA: 61.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.47
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,9S)-6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile?

The IUPAC name of 3-[[(1R,9S)-6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile (CID 7051829) is 3-[[(1R,9S)-6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[[(1R,9S)-6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile?

The canonical SMILES for 3-[[(1R,9S)-6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile is N#Cc1cccc(CN2C[C@@H]3C[C@H](C2)c2c(-c4cccnc4)ccc(=O)n2C3)c1.

What is the InChIKey of 3-[[(1R,9S)-6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile?

The InChIKey is XMHIBLXWEUYDBY-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H22N4O/c25-11-17-3-1-4-18(9-17)13-27-14-19-10-21(16-27)24-22(20-5-2-8-26-12-20)6-7-23(29)28(24)15-19/h1-9,12,19,21H,10,13-16H2/t19-,21+/m0/s1.

What are the key properties of 3-[[(1R,9S)-6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile?

3-[[(1R,9S)-6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile has a molecular weight of 382.47 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,9S)-6-oxo-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile is sourced from PubChem (CID 7051829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).