2-[2-[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate

C22H20N3O5- — CID 7662934

About 2-[2-[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate

2-[2-[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate (PubChem CID 7662934) has the molecular formula C22H20N3O5- and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[2-[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate
• PubChem CID: 7662934
• Molecular Formula: C22H20N3O5-
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.14
• IUPAC Name: 2-[2-[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate
• SMILES: N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)COCC(=O)[O-])C2)C3)c1
• InChI: InChI=1S/C22H21N3O5/c23-8-14-2-1-3-16(6-14)18-4-5-19(26)25-10-15-7-17(22(18)25)11-24(9-15)20(27)12-30-13-21(28)29/h1-6,15,17H,7,9-13H2,(H,28,29)/p-1/t15-,17+/m0/s1
• InChIKey: ONVZSOMIESEJEZ-DOTOQJQBSA-M
• XLogP: 0.10
• TPSA: 115.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate (CID 7662934) is 2-[2-[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate.

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

The canonical SMILES for 2-[2-[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate is N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)COCC(=O)[O-])C2)C3)c1.

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

The InChIKey is ONVZSOMIESEJEZ-DOTOQJQBSA-M. The full InChI is InChI=1S/C22H21N3O5/c23-8-14-2-1-3-16(6-14)18-4-5-19(26)25-10-15-7-17(22(18)25)11-24(9-15)20(27)12-30-13-21(28)29/h1-6,15,17H,7,9-13H2,(H,28,29)/p-1/t15-,17+/m0/s1.

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

2-[2-[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate has a molecular weight of 406.42 g/mol, XLogP of 0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1R,9S)-3-(3-cyanophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate is sourced from PubChem (CID 7662934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).