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

C37H35ClFN3O5 — CID 91046654

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

2-[3-(3-chloro-4-fluorophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 91046654) has the molecular formula C37H35ClFN3O5 and a molecular weight of 656.15 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-fluorophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 2-[3-(3-chloro-4-fluorophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
• PubChem CID: 91046654
• Molecular Formula: C37H35ClFN3O5
• Molecular Weight: 656.15 g/mol
• Exact Mass: 655.22
• IUPAC Name: 2-[3-(3-chloro-4-fluorophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-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)C(Cc1ccccc1)C1=COCO1
• InChI: InChI=1S/C37H35ClFN3O5/c1-23-16-17-41(32(35(40)43)20-26-12-7-11-25-10-5-6-13-28(25)26)37(45)34(27-14-15-31(39)30(38)19-27)42(23)36(44)29(33-21-46-22-47-33)18-24-8-3-2-4-9-24/h2-15,19,21,23,29,32,34H,16-18,20,22H2,1H3,(H2,40,43)
• InChIKey: DQMODCLDQILLIJ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 102.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.15
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

The IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 91046654) is 2-[3-(3-chloro-4-fluorophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

What is the SMILES notation for 2-[3-(3-chloro-4-fluorophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?

The canonical SMILES for 2-[3-(3-chloro-4-fluorophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-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)C(Cc1ccccc1)C1=COCO1.

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

The InChIKey is DQMODCLDQILLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClFN3O5/c1-23-16-17-41(32(35(40)43)20-26-12-7-11-25-10-5-6-13-28(25)26)37(45)34(27-14-15-31(39)30(38)19-27)42(23)36(44)29(33-21-46-22-47-33)18-24-8-3-2-4-9-24/h2-15,19,21,23,29,32,34H,16-18,20,22H2,1H3,(H2,40,43).

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

2-[3-(3-chloro-4-fluorophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 656.15 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-chloro-4-fluorophenyl)-4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 91046654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).