1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone

C22H25FN2O2 — CID 167581445

IUPAC1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone
SMILESO=C(C[C@H]1CNCCOC1)N1CCc2ccccc2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O2/c23-19-7-5-18(6-8-19)22-20-4-2-1-3-17(20)9-11-25(22)21(26)13-16-14-24-10-12-27-15-16/h1-8,16,22,24H,9-15H2/t16-,22+/m0/s1
InChIKeyFIUBWZLRDZJQLQ-KSFYIVLOSA-N
MW368.45 g/mol
LogP2.93
Rot. Bonds3

About 1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone

1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone (PubChem CID 167581445) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone.

Molecular Properties

Compound Name1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone
PubChem CID167581445
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone
SMILESO=C(C[C@H]1CNCCOC1)N1CCc2ccccc2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O2/c23-19-7-5-18(6-8-19)22-20-4-2-1-3-17(20)9-11-25(22)21(26)13-16-14-24-10-12-27-15-16/h1-8,16,22,24H,9-15H2/t16-,22+/m0/s1
InChIKeyFIUBWZLRDZJQLQ-KSFYIVLOSA-N
XLogP2.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-amino-1,4-oxazepane-4-carboxylate;tert-butyl (6S)-6-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,4-oxazepane-4-carboxylate;tert-butyl (6R)-6-[2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,4-oxazepane-4-carboxylate;1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone;1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6R)-1,4-oxazepan-6-yl]ethanone;1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone;1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6R)-1,4-oxazepan-6-yl]ethanone
CID 167581444
(1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155391221
1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one
CID 167698452
2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 156525395
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
[(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170451542
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
piperidin-3-ylmethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397420
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1,4-oxazepan-2-yl]methanone
CID 167111408
2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 167547901
1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]ethanone
CID 155397446
piperidin-4-ylmethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397415

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone?
The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone (CID 167581445) is 1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone.
What is the SMILES notation for 1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone?
The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone is O=C(C[C@H]1CNCCOC1)N1CCc2ccccc2[C@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone?
The InChIKey is FIUBWZLRDZJQLQ-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H25FN2O2/c23-19-7-5-18(6-8-19)22-20-4-2-1-3-17(20)9-11-25(22)21(26)13-16-14-24-10-12-27-15-16/h1-8,16,22,24H,9-15H2/t16-,22+/m0/s1.
What are the key properties of 1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone?
1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone has a molecular weight of 368.45 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone is sourced from PubChem (CID 167581445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).