2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one

C25H29FN2O2 — CID 70811307

About 2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one

2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 70811307) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 70811307
• Molecular Formula: C25H29FN2O2
• Molecular Weight: 408.52 g/mol
• Exact Mass: 408.22
• IUPAC Name: 2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one
• SMILES: CC/C(O)=C\c1ccc2c(c1)CCN(c1ccc(N3CCC(CC)C3)c(F)c1)C2=O
• InChI: InChI=1S/C25H29FN2O2/c1-3-17-9-11-27(16-17)24-8-6-20(15-23(24)26)28-12-10-19-13-18(14-21(29)4-2)5-7-22(19)25(28)30/h5-8,13-15,17,29H,3-4,9-12,16H2,1-2H3/b21-14+
• InChIKey: RISIZQCHEARDQR-KGENOOAVSA-N
• XLogP: 5.57
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.52
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one (CID 70811307) is 2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one is CC/C(O)=C\c1ccc2c(c1)CCN(c1ccc(N3CCC(CC)C3)c(F)c1)C2=O.

What is the InChIKey of 2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is RISIZQCHEARDQR-KGENOOAVSA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-3-17-9-11-27(16-17)24-8-6-20(15-23(24)26)28-12-10-19-13-18(14-21(29)4-2)5-7-22(19)25(28)30/h5-8,13-15,17,29H,3-4,9-12,16H2,1-2H3/b21-14+.

What are the key properties of 2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one?

2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 408.52 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 70811307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).