2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

C34H32ClN3O5 — CID 58668389

About 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 58668389) has the molecular formula C34H32ClN3O5 and a molecular weight of 598.10 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
• PubChem CID: 58668389
• Molecular Formula: C34H32ClN3O5
• Molecular Weight: 598.10 g/mol
• Exact Mass: 597.20
• IUPAC Name: 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
• SMILES: CC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(Cl)c2)N1C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H32ClN3O5/c1-21-14-15-37(28(33(36)40)19-24-8-4-7-23-6-2-3-11-27(23)24)34(41)32(25-9-5-10-26(35)18-25)38(21)31(39)17-22-12-13-29-30(16-22)43-20-42-29/h2-13,16,18,21,28,32H,14-15,17,19-20H2,1H3,(H2,36,40)
• InChIKey: CPSPBJIYAAPZMZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 102.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.10
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

The IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 58668389) is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

What is the SMILES notation for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

The canonical SMILES for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is CC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(Cl)c2)N1C(=O)Cc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

The InChIKey is CPSPBJIYAAPZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN3O5/c1-21-14-15-37(28(33(36)40)19-24-8-4-7-23-6-2-3-11-27(23)24)34(41)32(25-9-5-10-26(35)18-25)38(21)31(39)17-22-12-13-29-30(16-22)43-20-42-29/h2-13,16,18,21,28,32H,14-15,17,19-20H2,1H3,(H2,36,40).

What are the key properties of 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 598.10 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 58668389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).