3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile

C23H21N3OS — CID 162851965

About 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile

3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile (PubChem CID 162851965) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
• PubChem CID: 162851965
• Molecular Formula: C23H21N3OS
• Molecular Weight: 387.51 g/mol
• Exact Mass: 387.14
• IUPAC Name: 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(Cc3cccs3)C2)c1
• InChI: InChI=1S/C23H21N3OS/c24-11-16-3-1-4-18(9-16)21-6-7-22-19-10-17(13-26(22)23(21)27)12-25(14-19)15-20-5-2-8-28-20/h1-9,17,19H,10,12-15H2/t17-,19-/m1/s1
• InChIKey: YHLJESUVEQDUFA-IEBWSBKVSA-N
• XLogP: 4.07
• TPSA: 49.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.51
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?

The IUPAC name of 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile (CID 162851965) is 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile.

What is the SMILES notation for 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?

The canonical SMILES for 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile is N#Cc1cccc(-c2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(Cc3cccs3)C2)c1.

What is the InChIKey of 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?

The InChIKey is YHLJESUVEQDUFA-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H21N3OS/c24-11-16-3-1-4-18(9-16)21-6-7-22-19-10-17(13-26(22)23(21)27)12-25(14-19)15-20-5-2-8-28-20/h1-9,17,19H,10,12-15H2/t17-,19-/m1/s1.

What are the key properties of 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?

3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile has a molecular weight of 387.51 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile is sourced from PubChem (CID 162851965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).