(1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline

C19H20F2N2 — CID 175775421

IUPAC(1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc([C@H]2c3ccccc3CCN2[C@H]2CNC[C@@H]2F)cc1
InChIInChI=1S/C19H20F2N2/c20-15-7-5-14(6-8-15)19-16-4-2-1-3-13(16)9-10-23(19)18-12-22-11-17(18)21/h1-8,17-19,22H,9-12H2/t17-,18-,19-/m0/s1
InChIKeyGUGJXAJJJAIOQH-FHWLQOOXSA-N
MW314.38 g/mol
LogP3.08
Rot. Bonds2

About (1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline

(1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 175775421) has the molecular formula C19H20F2N2 and a molecular weight of 314.38 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID175775421
Molecular FormulaC19H20F2N2
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc([C@H]2c3ccccc3CCN2[C@H]2CNC[C@@H]2F)cc1
InChIInChI=1S/C19H20F2N2/c20-15-7-5-14(6-8-15)19-16-4-2-1-3-13(16)9-10-23(19)18-12-22-11-17(18)21/h1-8,17-19,22H,9-12H2/t17-,18-,19-/m0/s1
InChIKeyGUGJXAJJJAIOQH-FHWLQOOXSA-N
XLogP3.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

(1S)-1-(4-fluorophenyl)-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397299
[(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397374
[(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170451542
(7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 163402287
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
(1S)-1-(4-fluorophenyl)-2-hydroxy-3,4-dihydro-1H-isoquinoline;(5S)-5-methyloxolan-3-one
CID 163402308
[(3R,4S)-4-ethenylpyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397639
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
[(2R,4R,5R)-5-fluoro-4-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221338
(1S)-N-[(3R)-azepan-3-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397450
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1,4-oxazepan-2-yl]methanone
CID 167111408

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline (CID 175775421) is (1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline is Fc1ccc([C@H]2c3ccccc3CCN2[C@H]2CNC[C@@H]2F)cc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is GUGJXAJJJAIOQH-FHWLQOOXSA-N. The full InChI is InChI=1S/C19H20F2N2/c20-15-7-5-14(6-8-15)19-16-4-2-1-3-13(16)9-10-23(19)18-12-22-11-17(18)21/h1-8,17-19,22H,9-12H2/t17-,18-,19-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline?
(1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 314.38 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 175775421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).