2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide

C25H24ClFN2O — CID 155016347

About 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide

2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 155016347) has the molecular formula C25H24ClFN2O and a molecular weight of 422.93 g/mol. Its IUPAC name is 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 155016347
• Molecular Formula: C25H24ClFN2O
• Molecular Weight: 422.93 g/mol
• Exact Mass: 422.16
• IUPAC Name: 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
• SMILES: O=C(CC1CC2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C25H24ClFN2O/c26-19-1-4-21(5-2-19)29-25(30)11-15-9-16-12-18(13-17(16)10-15)22-7-8-28-24-6-3-20(27)14-23(22)24/h1-8,14-18H,9-13H2,(H,29,30)/t15?,16-,17?,18?/m1/s1
• InChIKey: GLRKZHPZZMIPQF-JYJOREJMSA-N
• XLogP: 6.58
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.93
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide (CID 155016347) is 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide is O=C(CC1CC2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide?

The InChIKey is GLRKZHPZZMIPQF-JYJOREJMSA-N. The full InChI is InChI=1S/C25H24ClFN2O/c26-19-1-4-21(5-2-19)29-25(30)11-15-9-16-12-18(13-17(16)10-15)22-7-8-28-24-6-3-20(27)14-23(22)24/h1-8,14-18H,9-13H2,(H,29,30)/t15?,16-,17?,18?/m1/s1.

What are the key properties of 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide?

2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 422.93 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 155016347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).