3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide

C24H23ClN2O5 — CID 55876508

About 3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide

3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 55876508) has the molecular formula C24H23ClN2O5 and a molecular weight of 454.91 g/mol. Its IUPAC name is 3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 55876508
• Molecular Formula: C24H23ClN2O5
• Molecular Weight: 454.91 g/mol
• Exact Mass: 454.13
• IUPAC Name: 3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
• SMILES: O=C(Cc1cc(Cl)c2c(c1)OCCCO2)NCc1cccc(C(=O)NCc2ccco2)c1
• InChI: InChI=1S/C24H23ClN2O5/c25-20-11-17(12-21-23(20)32-9-3-8-31-21)13-22(28)26-14-16-4-1-5-18(10-16)24(29)27-15-19-6-2-7-30-19/h1-2,4-7,10-12H,3,8-9,13-15H2,(H,26,28)(H,27,29)
• InChIKey: CIJNJIIZTNXGGT-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 89.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.91
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of 3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide (CID 55876508) is 3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide.

What is the SMILES notation for 3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide?

The canonical SMILES for 3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide is O=C(Cc1cc(Cl)c2c(c1)OCCCO2)NCc1cccc(C(=O)NCc2ccco2)c1.

What is the InChIKey of 3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide?

The InChIKey is CIJNJIIZTNXGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5/c25-20-11-17(12-21-23(20)32-9-3-8-31-21)13-22(28)26-14-16-4-1-5-18(10-16)24(29)27-15-19-6-2-7-30-19/h1-2,4-7,10-12H,3,8-9,13-15H2,(H,26,28)(H,27,29).

What are the key properties of 3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide?

3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 454.91 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 55876508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).