[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone

C20H17FN2O2 — CID 129352310

IUPAC[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone
SMILESO=C(c1cncc2ccccc12)N1C[C@H](O)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C20H17FN2O2/c21-15-6-3-5-13(8-15)19-9-16(24)12-23(19)20(25)18-11-22-10-14-4-1-2-7-17(14)18/h1-8,10-11,16,19,24H,9,12H2/t16-,19-/m1/s1
InChIKeyCIPAQOQGYYMPRP-VQIMIIECSA-N
MW336.37 g/mol
LogP3.32
Rot. Bonds2

About [(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone

[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone (PubChem CID 129352310) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is [(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone.

Molecular Properties

Compound Name[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone
PubChem CID129352310
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone
SMILESO=C(c1cncc2ccccc12)N1C[C@H](O)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C20H17FN2O2/c21-15-6-3-5-13(8-15)19-9-16(24)12-23(19)20(25)18-11-22-10-14-4-1-2-7-17(14)18/h1-8,10-11,16,19,24H,9,12H2/t16-,19-/m1/s1
InChIKeyCIPAQOQGYYMPRP-VQIMIIECSA-N
XLogP3.32
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 100652964
[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 100652978
(3-chloro-4-pyridinyl)-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129481674
(3,5-difluoro-2-pyridinyl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129481410
[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyl-1-propan-2-ylpyrazol-4-yl)methanone
CID 129346282
[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 129481566
(5-chloropyrimidin-4-yl)-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129350305
(2,6-dimethylpyrimidin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 100719228
(6-fluoro-2H-benzotriazol-4-yl)-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129350072
(3-ethyl-6-methylpyridazin-4-yl)-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129481641
2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 100720804
[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 129482041

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone?
The IUPAC name of [(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone (CID 129352310) is [(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone.
What is the SMILES notation for [(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone?
The canonical SMILES for [(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone is O=C(c1cncc2ccccc12)N1C[C@H](O)C[C@@H]1c1cccc(F)c1.
What is the InChIKey of [(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone?
The InChIKey is CIPAQOQGYYMPRP-VQIMIIECSA-N. The full InChI is InChI=1S/C20H17FN2O2/c21-15-6-3-5-13(8-15)19-9-16(24)12-23(19)20(25)18-11-22-10-14-4-1-2-7-17(14)18/h1-8,10-11,16,19,24H,9,12H2/t16-,19-/m1/s1.
What are the key properties of [(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone?
[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone has a molecular weight of 336.37 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-isoquinolin-4-ylmethanone is sourced from PubChem (CID 129352310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).