1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-ethynyl-2-pyridinyl)propan-2-one

C27H25FN2O — CID 157151101

About 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-ethynyl-2-pyridinyl)propan-2-one

1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-ethynyl-2-pyridinyl)propan-2-one (PubChem CID 157151101) has the molecular formula C27H25FN2O and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-ethynyl-2-pyridinyl)propan-2-one.

Molecular Properties

• Compound Name: 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-ethynyl-2-pyridinyl)propan-2-one
• PubChem CID: 157151101
• Molecular Formula: C27H25FN2O
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.20
• IUPAC Name: 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-ethynyl-2-pyridinyl)propan-2-one
• SMILES: C#Cc1ccc(CC(=O)CC2C[C@@H]3CC(c4ccnc5ccc(F)cc45)C[C@@H]3C2)nc1
• InChI: InChI=1S/C27H25FN2O/c1-2-17-3-5-23(30-16-17)15-24(31)11-18-9-19-12-21(13-20(19)10-18)25-7-8-29-27-6-4-22(28)14-26(25)27/h1,3-8,14,16,18-21H,9-13,15H2/t18?,19-,20+,21?
• InChIKey: GEZORFIEWRGZER-JWEZTNTCSA-N
• XLogP: 5.47
• TPSA: 42.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-ethynyl-2-pyridinyl)propan-2-one?

The IUPAC name of 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-ethynyl-2-pyridinyl)propan-2-one (CID 157151101) is 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-ethynyl-2-pyridinyl)propan-2-one.

What is the SMILES notation for 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-ethynyl-2-pyridinyl)propan-2-one?

The canonical SMILES for 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-ethynyl-2-pyridinyl)propan-2-one is C#Cc1ccc(CC(=O)CC2C[C@@H]3CC(c4ccnc5ccc(F)cc45)C[C@@H]3C2)nc1.

What is the InChIKey of 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-ethynyl-2-pyridinyl)propan-2-one?

The InChIKey is GEZORFIEWRGZER-JWEZTNTCSA-N. The full InChI is InChI=1S/C27H25FN2O/c1-2-17-3-5-23(30-16-17)15-24(31)11-18-9-19-12-21(13-20(19)10-18)25-7-8-29-27-6-4-22(28)14-26(25)27/h1,3-8,14,16,18-21H,9-13,15H2/t18?,19-,20+,21?.

What are the key properties of 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-ethynyl-2-pyridinyl)propan-2-one?

1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-ethynyl-2-pyridinyl)propan-2-one has a molecular weight of 412.51 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(5-ethynyl-2-pyridinyl)propan-2-one is sourced from PubChem (CID 157151101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).