5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one

C14H13BrN2O2 — CID 123341337

IUPAC5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
SMILESO=C1CCC(COc2nccc3cc(Br)ccc23)N1
InChIInChI=1S/C14H13BrN2O2/c15-10-1-3-12-9(7-10)5-6-16-14(12)19-8-11-2-4-13(18)17-11/h1,3,5-7,11H,2,4,8H2,(H,17,18)
InChIKeyMIELMMFANOSZAB-UHFFFAOYSA-N
MW321.17 g/mol
LogP2.65
Rot. Bonds3

About 5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one

5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one (PubChem CID 123341337) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
PubChem CID123341337
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
SMILESO=C1CCC(COc2nccc3cc(Br)ccc23)N1
InChIInChI=1S/C14H13BrN2O2/c15-10-1-3-12-9(7-10)5-6-16-14(12)19-8-11-2-4-13(18)17-11/h1,3,5-7,11H,2,4,8H2,(H,17,18)
InChIKeyMIELMMFANOSZAB-UHFFFAOYSA-N
XLogP2.65
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one with MolForge

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Related Compounds

US10166214, Example 56
CID 86294451
(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline
CID 66962911
(2S,4R)-4-((7-Bromoisoquinolin-1-yl)oxy)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 46943235
ethyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 58128031
(5R)-5-[(3-bromo-2-pyridinyl)oxymethyl]pyrrolidin-2-one
CID 164636009
(5S)-5-[[6-bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one
CID 118414786
5-[[6-Bromo-7-(trifluoromethoxy)isoquinolin-1-yl]oxymethyl]pyrrolidin-2-one
CID 118414787
(3S,4S,5S)-4-(fluoromethyl)-5-[(7-methoxyisoquinolin-1-yl)oxymethyl]-3-methylpyrrolidin-2-one
CID 118414835
(3S,5S)-3-ethyl-3-fluoro-5-[(7-methoxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
CID 126510754
(3S,4S,5S)-5-[(7-ethoxyisoquinolin-1-yl)oxymethyl]-3-fluoro-4-methylpyrrolidin-2-one
CID 126510756
(4R,5S)-4-(fluoromethyl)-5-[(7-methoxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
CID 126510766
(4S,5S)-4-(fluoromethyl)-5-[(7-methoxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
CID 126510770

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one?
The IUPAC name of 5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one (CID 123341337) is 5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one is O=C1CCC(COc2nccc3cc(Br)ccc23)N1.
What is the InChIKey of 5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one?
The InChIKey is MIELMMFANOSZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c15-10-1-3-12-9(7-10)5-6-16-14(12)19-8-11-2-4-13(18)17-11/h1,3,5-7,11H,2,4,8H2,(H,17,18).
What are the key properties of 5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one?
5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one has a molecular weight of 321.17 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 123341337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).