(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylprop-2-enamide

C22H22ClN3O5 — CID 32569451

About (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylprop-2-enamide

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylprop-2-enamide (PubChem CID 32569451) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylprop-2-enamide
• PubChem CID: 32569451
• Molecular Formula: C22H22ClN3O5
• Molecular Weight: 443.89 g/mol
• Exact Mass: 443.12
• IUPAC Name: (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylprop-2-enamide
• SMILES: CCCN(Cc1nnc(-c2ccco2)o1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2
• InChI: InChI=1S/C22H22ClN3O5/c1-2-8-26(14-19-24-25-22(31-19)17-5-3-9-28-17)20(27)7-6-15-12-16(23)21-18(13-15)29-10-4-11-30-21/h3,5-7,9,12-13H,2,4,8,10-11,14H2,1H3/b7-6+
• InChIKey: ZJQWCNAWWOWHIU-VOTSOKGWSA-N
• XLogP: 4.60
• TPSA: 90.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.89
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylprop-2-enamide?

The IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylprop-2-enamide (CID 32569451) is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylprop-2-enamide.

What is the SMILES notation for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylprop-2-enamide?

The canonical SMILES for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylprop-2-enamide is CCCN(Cc1nnc(-c2ccco2)o1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2.

What is the InChIKey of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylprop-2-enamide?

The InChIKey is ZJQWCNAWWOWHIU-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-2-8-26(14-19-24-25-22(31-19)17-5-3-9-28-17)20(27)7-6-15-12-16(23)21-18(13-15)29-10-4-11-30-21/h3,5-7,9,12-13H,2,4,8,10-11,14H2,1H3/b7-6+.

What are the key properties of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylprop-2-enamide?

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylprop-2-enamide has a molecular weight of 443.89 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylprop-2-enamide is sourced from PubChem (CID 32569451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).