3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;oxalic acid

C18H20FN3O6 — CID 22248542

IUPAC3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;oxalic acid
SMILESO=C(O)C(=O)O.O=c1[nH]ccnc1CN1CCC(COc2ccccc2F)C1
InChIInChI=1S/C16H18FN3O2.C2H2O4/c17-13-3-1-2-4-15(13)22-11-12-5-8-20(9-12)10-14-16(21)19-7-6-18-14;3-1(4)2(5)6/h1-4,6-7,12H,5,8-11H2,(H,19,21);(H,3,4)(H,5,6)
InChIKeyOEMKBPWHAGNZSC-UHFFFAOYSA-N
MW393.37 g/mol
LogP0.97
Rot. Bonds5

About 3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;oxalic acid

3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;oxalic acid (PubChem CID 22248542) has the molecular formula C18H20FN3O6 and a molecular weight of 393.37 g/mol. Its IUPAC name is 3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;oxalic acid.

Molecular Properties

Compound Name3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;oxalic acid
PubChem CID22248542
Molecular FormulaC18H20FN3O6
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;oxalic acid
SMILESO=C(O)C(=O)O.O=c1[nH]ccnc1CN1CCC(COc2ccccc2F)C1
InChIInChI=1S/C16H18FN3O2.C2H2O4/c17-13-3-1-2-4-15(13)22-11-12-5-8-20(9-12)10-14-16(21)19-7-6-18-14;3-1(4)2(5)6/h1-4,6-7,12H,5,8-11H2,(H,19,21);(H,3,4)(H,5,6)
InChIKeyOEMKBPWHAGNZSC-UHFFFAOYSA-N
XLogP0.97
TPSA132.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
CID 22248249
methyl 2-[[1-[(2-oxo-1H-pyrazin-3-yl)methyl]piperidin-4-yl]methoxy]benzoate
CID 22248539
5-fluoro-3-[[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
CID 22248535
3-[[4-[2-fluoro-2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
CID 22247962
3-[[4-[2-(2-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
CID 22248430
2-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]acetic acid
CID 165429453
3-[[4-[2-(2-fluorophenyl)-1-nitrosoethyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
CID 90806834
(3S)-3-[(2-fluorophenoxy)methyl]-N-(1H-imidazol-2-ylmethyl)piperidine-1-carboxamide
CID 126430160
3-[[4-[2-(2,3-difluorophenyl)acetyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
CID 22248546
5-chloro-3-[[9-[(E)-2-(2-fluorophenyl)ethenyl]-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-1H-pyridin-2-one;3-[[3-[2-(2-fluorophenoxy)ethyl]azetidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[4-[(2-fluorophenoxy)methyl]-4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;3-[[9-[(E)-2-(2-fluorophenyl)ethenyl]-3-azabicyclo[3.3.1]nonan-3-yl]methyl]-1H-pyridin-2-one;3-[[4-[2-(2-fluorophenyl)ethyl]-4-[(2-methylphenoxy)methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid
CID 161156521
3-[[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]-4-methyl-1,2,5-oxadiazole
CID 131940472
[5-[[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]furan-2-yl]methanol
CID 95121456

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;oxalic acid?
The IUPAC name of 3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;oxalic acid (CID 22248542) is 3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;oxalic acid.
What is the SMILES notation for 3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;oxalic acid?
The canonical SMILES for 3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;oxalic acid is O=C(O)C(=O)O.O=c1[nH]ccnc1CN1CCC(COc2ccccc2F)C1.
What is the InChIKey of 3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;oxalic acid?
The InChIKey is OEMKBPWHAGNZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2.C2H2O4/c17-13-3-1-2-4-15(13)22-11-12-5-8-20(9-12)10-14-16(21)19-7-6-18-14;3-1(4)2(5)6/h1-4,6-7,12H,5,8-11H2,(H,19,21);(H,3,4)(H,5,6).
What are the key properties of 3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;oxalic acid?
3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;oxalic acid has a molecular weight of 393.37 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;oxalic acid is sourced from PubChem (CID 22248542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).