2-[(2-methoxyphenoxy)methyl]-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile

C23H22N4O4 — CID 99644369

About 2-[(2-methoxyphenoxy)methyl]-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile

2-[(2-methoxyphenoxy)methyl]-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 99644369) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[(2-methoxyphenoxy)methyl]-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(2-methoxyphenoxy)methyl]-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 99644369
• Molecular Formula: C23H22N4O4
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.16
• IUPAC Name: 2-[(2-methoxyphenoxy)methyl]-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
• SMILES: COc1ccccc1OCc1nc(C#N)c(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)o1
• InChI: InChI=1S/C23H22N4O4/c1-29-19-6-2-3-7-20(19)30-14-21-25-17(10-24)23(31-21)26-11-15-9-16(13-26)18-5-4-8-22(28)27(18)12-15/h2-8,15-16H,9,11-14H2,1H3/t15-,16+/m0/s1
• InChIKey: QTARZMILZLESCE-JKSUJKDBSA-N
• XLogP: 2.92
• TPSA: 93.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenoxy)methyl]-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 2-[(2-methoxyphenoxy)methyl]-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile (CID 99644369) is 2-[(2-methoxyphenoxy)methyl]-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 2-[(2-methoxyphenoxy)methyl]-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 2-[(2-methoxyphenoxy)methyl]-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile is COc1ccccc1OCc1nc(C#N)c(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)o1.

What is the InChIKey of 2-[(2-methoxyphenoxy)methyl]-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile?

The InChIKey is QTARZMILZLESCE-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-29-19-6-2-3-7-20(19)30-14-21-25-17(10-24)23(31-21)26-11-15-9-16(13-26)18-5-4-8-22(28)27(18)12-15/h2-8,15-16H,9,11-14H2,1H3/t15-,16+/m0/s1.

What are the key properties of 2-[(2-methoxyphenoxy)methyl]-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile?

2-[(2-methoxyphenoxy)methyl]-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 418.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methoxyphenoxy)methyl]-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 99644369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).