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

C34H31ClFN3O5 — CID 69211181

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

2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 69211181) has the molecular formula C34H31ClFN3O5 and a molecular weight of 616.09 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
• PubChem CID: 69211181
• Molecular Formula: C34H31ClFN3O5
• Molecular Weight: 616.09 g/mol
• Exact Mass: 615.19
• IUPAC Name: 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
• SMILES: CC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2ccc(F)c(Cl)c2)N1C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H31ClFN3O5/c1-20-13-14-38(28(33(37)41)18-23-7-4-6-22-5-2-3-8-25(22)23)34(42)32(24-10-11-27(36)26(35)17-24)39(20)31(40)16-21-9-12-29-30(15-21)44-19-43-29/h2-12,15,17,20,28,32H,13-14,16,18-19H2,1H3,(H2,37,41)
• InChIKey: URDNLFDUUIWUCR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 102.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.09
LogP ≤ 5	5.19
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-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 69211181) is 2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is CC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2ccc(F)c(Cl)c2)N1C(=O)Cc1ccc2c(c1)OCO2.

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

The InChIKey is URDNLFDUUIWUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN3O5/c1-20-13-14-38(28(33(37)41)18-23-7-4-6-22-5-2-3-8-25(22)23)34(42)32(24-10-11-27(36)26(35)17-24)39(20)31(40)16-21-9-12-29-30(15-21)44-19-43-29/h2-12,15,17,20,28,32H,13-14,16,18-19H2,1H3,(H2,37,41).

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

2-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chloro-4-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 616.09 g/mol, XLogP of 5.19, 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-chloro-4-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 69211181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).