3,4-dihydro-1H-isoquinolin-2-yl-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone;oxalic acid

C24H27FN2O5 — CID 16682280

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone;oxalic acid
SMILESO=C(C1CCCN(Cc2ccccc2F)C1)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C22H25FN2O.C2H2O4/c23-21-10-4-3-8-19(21)14-24-12-5-9-20(15-24)22(26)25-13-11-17-6-1-2-7-18(17)16-25;3-1(4)2(5)6/h1-4,6-8,10,20H,5,9,11-16H2;(H,3,4)(H,5,6)
InChIKeyLUYDXJUBUPMYHJ-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.78
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone;oxalic acid

3,4-dihydro-1H-isoquinolin-2-yl-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone;oxalic acid (PubChem CID 16682280) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone;oxalic acid.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone;oxalic acid
PubChem CID16682280
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone;oxalic acid
SMILESO=C(C1CCCN(Cc2ccccc2F)C1)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C22H25FN2O.C2H2O4/c23-21-10-4-3-8-19(21)14-24-12-5-9-20(15-24)22(26)25-13-11-17-6-1-2-7-18(17)16-25;3-1(4)2(5)6/h1-4,6-8,10,20H,5,9,11-16H2;(H,3,4)(H,5,6)
InChIKeyLUYDXJUBUPMYHJ-UHFFFAOYSA-N
XLogP2.78
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone;oxalic acid (CID 16682280) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone;oxalic acid.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone;oxalic acid is O=C(C1CCCN(Cc2ccccc2F)C1)N1CCc2ccccc2C1.O=C(O)C(=O)O.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
The InChIKey is LUYDXJUBUPMYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O.C2H2O4/c23-21-10-4-3-8-19(21)14-24-12-5-9-20(15-24)22(26)25-13-11-17-6-1-2-7-18(17)16-25;3-1(4)2(5)6/h1-4,6-8,10,20H,5,9,11-16H2;(H,3,4)(H,5,6).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone;oxalic acid has a molecular weight of 442.49 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone;oxalic acid is sourced from PubChem (CID 16682280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).