[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone

C15H15FN2O2 — CID 128988214

IUPAC[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C15H15FN2O2/c16-11-7-12(9-19)18(8-11)15(20)14-13-4-2-1-3-10(13)5-6-17-14/h1-6,11-12,19H,7-9H2/t11-,12-/m0/s1
InChIKeyQKUXQLJJUYJKPC-RYUDHWBXSA-N
MW274.29 g/mol
LogP1.78
Rot. Bonds2

About [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone (PubChem CID 128988214) has the molecular formula C15H15FN2O2 and a molecular weight of 274.29 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
PubChem CID128988214
Molecular FormulaC15H15FN2O2
Molecular Weight274.29 g/mol
Exact Mass274.11
IUPAC Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C15H15FN2O2/c16-11-7-12(9-19)18(8-11)15(20)14-13-4-2-1-3-10(13)5-6-17-14/h1-6,11-12,19H,7-9H2/t11-,12-/m0/s1
InChIKeyQKUXQLJJUYJKPC-RYUDHWBXSA-N
XLogP1.78
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(Hydroxymethyl)piperidin-1-yl]-(1-methyl-4-naphthalen-1-ylpyrrol-2-yl)methanone
CID 137639630
N-[6-(hydroxyamino)-6-oxohexoxy]isoquinoline-1-carboxamide
CID 164618589
N-[(2S,3R)-1-(dodecylamino)-3-hydroxy-1-oxobutan-2-yl]isoquinoline-1-carboxamide
CID 74223499
N-[(2S,3R)-3-hydroxy-1-(octadecylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide
CID 90111855
1-Isoquinolinecarboxamide
CID 97319
N-[(2S,3R)-3-hydroxy-1-oxo-1-(tetradecylamino)butan-2-yl]isoquinoline-1-carboxamide
CID 74223500
N-[(2S,3R)-3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]isoquinoline-1-carboxamide
CID 90112634
Isoquinoline-3-carboxamide
CID 14925627
{4-[2-(4-Fluorophenyl)ethyl]piperazin-1-yl}isoquinolin-1-ylmethanone
CID 9885359
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]isoquinoline-1-carboxamide
CID 117683209
N-[1-(hydroxymethyl)propyl]-3-methyl-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
CID 50977947
3,4-difluoro-N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)benzamide
CID 50983287

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone (CID 128988214) is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone is O=C(c1nccc2ccccc12)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
The InChIKey is QKUXQLJJUYJKPC-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H15FN2O2/c16-11-7-12(9-19)18(8-11)15(20)14-13-4-2-1-3-10(13)5-6-17-14/h1-6,11-12,19H,7-9H2/t11-,12-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone has a molecular weight of 274.29 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 128988214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).