(2R)-2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile

C20H21N3O2 — CID 98135367

About (2R)-2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile

(2R)-2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile (PubChem CID 98135367) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (2R)-2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile.

Molecular Properties

• Compound Name: (2R)-2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile
• PubChem CID: 98135367
• Molecular Formula: C20H21N3O2
• Molecular Weight: 335.41 g/mol
• Exact Mass: 335.16
• IUPAC Name: (2R)-2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile
• SMILES: COc1ccc([C@H](C#N)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C20H21N3O2/c1-25-17-7-5-15(6-8-17)19(10-21)22-11-14-9-16(13-22)18-3-2-4-20(24)23(18)12-14/h2-8,14,16,19H,9,11-13H2,1H3/t14-,16-,19+/m1/s1
• InChIKey: POSSUNMJJOKNBO-OGWOLHLISA-N
• XLogP: 2.54
• TPSA: 58.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.41
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile?

The IUPAC name of (2R)-2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile (CID 98135367) is (2R)-2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile.

What is the SMILES notation for (2R)-2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile?

The canonical SMILES for (2R)-2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile is COc1ccc([C@H](C#N)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of (2R)-2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile?

The InChIKey is POSSUNMJJOKNBO-OGWOLHLISA-N. The full InChI is InChI=1S/C20H21N3O2/c1-25-17-7-5-15(6-8-17)19(10-21)22-11-14-9-16(13-22)18-3-2-4-20(24)23(18)12-14/h2-8,14,16,19H,9,11-13H2,1H3/t14-,16-,19+/m1/s1.

What are the key properties of (2R)-2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile?

(2R)-2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile has a molecular weight of 335.41 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-methoxyphenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile is sourced from PubChem (CID 98135367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).