(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone

C14H17FN2O — CID 96999767

IUPAC(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1)N1CCc2cccc(F)c2C1
InChIInChI=1S/C14H17FN2O/c15-12-4-1-3-10-6-8-17(9-11(10)12)14(18)13-5-2-7-16-13/h1,3-4,13,16H,2,5-9H2/t13-/m0/s1
InChIKeyCJSQEJZJJGAPJA-ZDUSSCGKSA-N
MW248.30 g/mol
LogP1.46
Rot. Bonds1

About (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone

(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone (PubChem CID 96999767) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone
PubChem CID96999767
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1)N1CCc2cccc(F)c2C1
InChIInChI=1S/C14H17FN2O/c15-12-4-1-3-10-6-8-17(9-11(10)12)14(18)13-5-2-7-16-13/h1,3-4,13,16H,2,5-9H2/t13-/m0/s1
InChIKeyCJSQEJZJJGAPJA-ZDUSSCGKSA-N
XLogP1.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
CID 119327935
(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
CID 110481278
2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104901455
2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559033
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-2-ylmethanone
CID 119312734
7,8-dihydro-5H-1,6-naphthyridin-6-yl(pyrrolidin-2-yl)methanone
CID 60862419
1,3-dihydroisoindol-2-yl(pyrrolidin-2-yl)methanone;hydrochloride
CID 119320268
pyrrolidin-1-yl(pyrrolidin-2-yl)methanone
CID 550904
(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 146146589
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-piperidin-2-yl]methanone
CID 93375324
(4-methylidenepiperidin-1-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 130765902
(4-fluorophenyl)-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]methanone
CID 50852464

Frequently Asked Questions

What is the IUPAC name of (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone?
The IUPAC name of (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone (CID 96999767) is (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone?
The canonical SMILES for (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone is O=C([C@@H]1CCCN1)N1CCc2cccc(F)c2C1.
What is the InChIKey of (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone?
The InChIKey is CJSQEJZJJGAPJA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17FN2O/c15-12-4-1-3-10-6-8-17(9-11(10)12)14(18)13-5-2-7-16-13/h1,3-4,13,16H,2,5-9H2/t13-/m0/s1.
What are the key properties of (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone?
(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone has a molecular weight of 248.30 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 96999767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).