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

C25H29FN2O2 — CID 70811307

IUPAC2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one
SMILESCC/C(O)=C\c1ccc2c(c1)CCN(c1ccc(N3CCC(CC)C3)c(F)c1)C2=O
InChIInChI=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+
InChIKeyRISIZQCHEARDQR-KGENOOAVSA-N
MW408.52 g/mol
LogP5.57
Rot. Bonds5

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 Name2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one
PubChem CID70811307
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name2-[4-(3-ethylpyrrolidin-1-yl)-3-fluorophenyl]-6-[(E)-2-hydroxybut-1-enyl]-3,4-dihydroisoquinolin-1-one
SMILESCC/C(O)=C\c1ccc2c(c1)CCN(c1ccc(N3CCC(CC)C3)c(F)c1)C2=O
InChIInChI=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+
InChIKeyRISIZQCHEARDQR-KGENOOAVSA-N
XLogP5.57
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).