[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone

C22H24FNO3 — CID 167111257

IUPAC[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone
SMILESCOC1CC[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC1
InChIInChI=1S/C22H24FNO3/c1-26-18-10-11-20(27-14-18)22(25)24-13-12-15-4-2-3-5-19(15)21(24)16-6-8-17(23)9-7-16/h2-9,18,20-21H,10-14H2,1H3/t18?,20-,21-/m0/s1
InChIKeyUMTSMZILVLLIMN-LLQWEQGGSA-N
MW369.44 g/mol
LogP3.49
Rot. Bonds3

About [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone (PubChem CID 167111257) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone
PubChem CID167111257
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone
SMILESCOC1CC[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC1
InChIInChI=1S/C22H24FNO3/c1-26-18-10-11-20(27-14-18)22(25)24-13-12-15-4-2-3-5-19(15)21(24)16-6-8-17(23)9-7-16/h2-9,18,20-21H,10-14H2,1H3/t18?,20-,21-/m0/s1
InChIKeyUMTSMZILVLLIMN-LLQWEQGGSA-N
XLogP3.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-5-phenylmethoxyoxan-2-yl]methanone
CID 163402125
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-5-methylsulfanyloxan-2-yl]methanone
CID 163402439
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170537108
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170536904
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone
CID 163401945
[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamic acid
CID 170451480
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone
CID 170536969
tert-butyl N-[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
CID 163401762
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
acetylene;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-5-(propan-2-ylamino)oxan-2-yl]methanone
CID 163401998
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4E)-4-(methoxymethylidene)oxolan-2-yl]methanone
CID 170451560
[(1S,4S,6R)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401865

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone (CID 167111257) is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone is COC1CC[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone?
The InChIKey is UMTSMZILVLLIMN-LLQWEQGGSA-N. The full InChI is InChI=1S/C22H24FNO3/c1-26-18-10-11-20(27-14-18)22(25)24-13-12-15-4-2-3-5-19(15)21(24)16-6-8-17(23)9-7-16/h2-9,18,20-21H,10-14H2,1H3/t18?,20-,21-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone?
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone has a molecular weight of 369.44 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone is sourced from PubChem (CID 167111257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).