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

C21H27N2O4- — CID 7674803

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

4-[(1R,9S)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoate (PubChem CID 7674803) has the molecular formula C21H27N2O4- and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-[(1R,9S)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: 4-[(1R,9S)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoate
• PubChem CID: 7674803
• Molecular Formula: C21H27N2O4-
• Molecular Weight: 371.46 g/mol
• Exact Mass: 371.20
• IUPAC Name: 4-[(1R,9S)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoate
• SMILES: O=C([O-])CCC(=O)N1C[C@@H]2C[C@H](C1)c1c(C3CCCCC3)ccc(=O)n1C2
• InChI: InChI=1S/C21H28N2O4/c24-18(8-9-20(26)27)22-11-14-10-16(13-22)21-17(15-4-2-1-3-5-15)6-7-19(25)23(21)12-14/h6-7,14-16H,1-5,8-13H2,(H,26,27)/p-1/t14-,16+/m0/s1
• InChIKey: BXZSQDVQQXWGOT-GOEBONIOSA-M
• XLogP: 1.37
• TPSA: 82.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.46
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(1R,9S)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoate (CID 7674803) is 4-[(1R,9S)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoate.

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

The canonical SMILES for 4-[(1R,9S)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoate is O=C([O-])CCC(=O)N1C[C@@H]2C[C@H](C1)c1c(C3CCCCC3)ccc(=O)n1C2.

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

The InChIKey is BXZSQDVQQXWGOT-GOEBONIOSA-M. The full InChI is InChI=1S/C21H28N2O4/c24-18(8-9-20(26)27)22-11-14-10-16(13-22)21-17(15-4-2-1-3-5-15)6-7-19(25)23(21)12-14/h6-7,14-16H,1-5,8-13H2,(H,26,27)/p-1/t14-,16+/m0/s1.

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

4-[(1R,9S)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoate has a molecular weight of 371.46 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,9S)-3-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoate is sourced from PubChem (CID 7674803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).