2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide

C25H29FN4O4S — CID 93059846

About 2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide

2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 93059846) has the molecular formula C25H29FN4O4S and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 93059846
• Molecular Formula: C25H29FN4O4S
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.19
• IUPAC Name: 2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(CN1C(=O)[C@@H]2CCCCN2c2ccc(S(=O)(=O)N3CCCCC3)cc21)Nc1ccc(F)cc1
• InChI: InChI=1S/C25H29FN4O4S/c26-18-7-9-19(10-8-18)27-24(31)17-30-23-16-20(35(33,34)28-13-3-1-4-14-28)11-12-21(23)29-15-5-2-6-22(29)25(30)32/h7-12,16,22H,1-6,13-15,17H2,(H,27,31)/t22-/m0/s1
• InChIKey: AFLQPEJTEAKCCB-QFIPXVFZSA-N
• XLogP: 3.34
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide (CID 93059846) is 2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1C(=O)[C@@H]2CCCCN2c2ccc(S(=O)(=O)N3CCCCC3)cc21)Nc1ccc(F)cc1.

What is the InChIKey of 2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is AFLQPEJTEAKCCB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29FN4O4S/c26-18-7-9-19(10-8-18)27-24(31)17-30-23-16-20(35(33,34)28-13-3-1-4-14-28)11-12-21(23)29-15-5-2-6-22(29)25(30)32/h7-12,16,22H,1-6,13-15,17H2,(H,27,31)/t22-/m0/s1.

What are the key properties of 2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide?

2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 500.60 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 93059846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).