[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone

C23H27FN2O3 — CID 170536958

IUPAC[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone
SMILESO=C([C@H]1CCN[C@@H](CCO)CO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O3/c24-18-7-5-17(6-8-18)22-20-4-2-1-3-16(20)10-13-26(22)23(28)21-9-12-25-19(11-14-27)15-29-21/h1-8,19,21-22,25,27H,9-15H2/t19-,21+,22-/m0/s1
InChIKeyNGEAWBPGAPUYPT-NNWRFLSQSA-N
MW398.48 g/mol
LogP2.43
Rot. Bonds4

About [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone (PubChem CID 170536958) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone
PubChem CID170536958
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone
SMILESO=C([C@H]1CCN[C@@H](CCO)CO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O3/c24-18-7-5-17(6-8-18)22-20-4-2-1-3-16(20)10-13-26(22)23(28)21-9-12-25-19(11-14-27)15-29-21/h1-8,19,21-22,25,27H,9-15H2/t19-,21+,22-/m0/s1
InChIKeyNGEAWBPGAPUYPT-NNWRFLSQSA-N
XLogP2.43
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone
CID 170536969
[(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]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170537108
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
[(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]-[(2S)-5-methoxyoxan-2-yl]methanone
CID 167111257
[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamic acid
CID 170451480
[(2R,4R,5S)-4-amino-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401966
[(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
[(2R,4R,5R)-5-fluoro-4-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221338
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-5-phenylmethoxyoxan-2-yl]methanone
CID 163402125
[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401898

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone (CID 170536958) is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone is O=C([C@H]1CCN[C@@H](CCO)CO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone?
The InChIKey is NGEAWBPGAPUYPT-NNWRFLSQSA-N. The full InChI is InChI=1S/C23H27FN2O3/c24-18-7-5-17(6-8-18)22-20-4-2-1-3-16(20)10-13-26(22)23(28)21-9-12-25-19(11-14-27)15-29-21/h1-8,19,21-22,25,27H,9-15H2/t19-,21+,22-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone?
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone has a molecular weight of 398.48 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone is sourced from PubChem (CID 170536958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).