1-[5-chloro-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one

C24H24ClN3O5 — CID 45353925

About 1-[5-chloro-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one

1-[5-chloro-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 45353925) has the molecular formula C24H24ClN3O5 and a molecular weight of 469.93 g/mol. Its IUPAC name is 1-[5-chloro-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[5-chloro-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
• PubChem CID: 45353925
• Molecular Formula: C24H24ClN3O5
• Molecular Weight: 469.93 g/mol
• Exact Mass: 469.14
• IUPAC Name: 1-[5-chloro-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
• SMILES: O=C(c1ccc(Cl)cc1N1CCCC1=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1
• InChI: InChI=1S/C24H24ClN3O5/c25-16-7-8-17(18(14-16)28-9-3-6-22(28)29)23(30)26-10-12-27(13-11-26)24(31)21-15-32-19-4-1-2-5-20(19)33-21/h1-2,4-5,7-8,14,21H,3,6,9-13,15H2
• InChIKey: KLVJUFDZPWNCDI-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 79.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.93
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?

The IUPAC name of 1-[5-chloro-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one (CID 45353925) is 1-[5-chloro-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[5-chloro-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?

The canonical SMILES for 1-[5-chloro-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one is O=C(c1ccc(Cl)cc1N1CCCC1=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1.

What is the InChIKey of 1-[5-chloro-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?

The InChIKey is KLVJUFDZPWNCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5/c25-16-7-8-17(18(14-16)28-9-3-6-22(28)29)23(30)26-10-12-27(13-11-26)24(31)21-15-32-19-4-1-2-5-20(19)33-21/h1-2,4-5,7-8,14,21H,3,6,9-13,15H2.

What are the key properties of 1-[5-chloro-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?

1-[5-chloro-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 469.93 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 45353925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).