1-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one;hydrochloride

C24H27ClF2N4O4 — CID 67538574

About 1-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one;hydrochloride

1-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one;hydrochloride (PubChem CID 67538574) has the molecular formula C24H27ClF2N4O4 and a molecular weight of 508.95 g/mol. Its IUPAC name is 1-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one;hydrochloride
• PubChem CID: 67538574
• Molecular Formula: C24H27ClF2N4O4
• Molecular Weight: 508.95 g/mol
• Exact Mass: 508.17
• IUPAC Name: 1-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one;hydrochloride
• SMILES: COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(c4)OC(F)(F)O5)CC3)c2c1.Cl
• InChI: InChI=1S/C24H26F2N4O4.ClH/c1-32-18-3-4-19-20(13-18)30(23(31)15-28-19)11-10-29-8-6-17(7-9-29)27-14-16-2-5-21-22(12-16)34-24(25,26)33-21;/h2-5,12-13,15,17,27H,6-11,14H2,1H3;1H
• InChIKey: ALHDYLSPXIHKMQ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.95
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one;hydrochloride?

The IUPAC name of 1-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one;hydrochloride (CID 67538574) is 1-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one;hydrochloride.

What is the SMILES notation for 1-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one;hydrochloride?

The canonical SMILES for 1-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one;hydrochloride is COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(c4)OC(F)(F)O5)CC3)c2c1.Cl.

What is the InChIKey of 1-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one;hydrochloride?

The InChIKey is ALHDYLSPXIHKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O4.ClH/c1-32-18-3-4-19-20(13-18)30(23(31)15-28-19)11-10-29-8-6-17(7-9-29)27-14-16-2-5-21-22(12-16)34-24(25,26)33-21;/h2-5,12-13,15,17,27H,6-11,14H2,1H3;1H.

What are the key properties of 1-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one;hydrochloride?

1-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one;hydrochloride has a molecular weight of 508.95 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-methoxyquinoxalin-2-one;hydrochloride is sourced from PubChem (CID 67538574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).