[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone

C24H27FN2O2 — CID 167608581

IUPAC[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
SMILESO=C(N1CC[C@@]2(CCCCO2)C1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O2/c25-20-9-7-19(8-10-20)22-21-6-2-1-5-18(21)11-14-27(22)23(28)26-15-13-24(17-26)12-3-4-16-29-24/h1-2,5-10,22H,3-4,11-17H2/t22-,24-/m0/s1
InChIKeyKTHBATCAVRWHJF-UPVQGACJSA-N
MW394.49 g/mol
LogP4.54
Rot. Bonds1

About [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone (PubChem CID 167608581) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
PubChem CID167608581
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
SMILESO=C(N1CC[C@@]2(CCCCO2)C1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O2/c25-20-9-7-19(8-10-20)22-21-6-2-1-5-18(21)11-14-27(22)23(28)26-15-13-24(17-26)12-3-4-16-29-24/h1-2,5-10,22H,3-4,11-17H2/t22-,24-/m0/s1
InChIKeyKTHBATCAVRWHJF-UPVQGACJSA-N
XLogP4.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 155391489
(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride
CID 155390486
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 155397656
1,3-dioxan-2-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111442
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
[(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170537005
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
1,4-diazepan-1-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 167564839
(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid
CID 175596700
[(1R,4R)-4-amino-2-oxabicyclo[2.2.1]heptan-1-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111306
(1R)-1-(4-fluorophenyl)-N-[(3S)-oxepan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 175596664

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone (CID 167608581) is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone is O=C(N1CC[C@@]2(CCCCO2)C1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone?
The InChIKey is KTHBATCAVRWHJF-UPVQGACJSA-N. The full InChI is InChI=1S/C24H27FN2O2/c25-20-9-7-19(8-10-20)22-21-6-2-1-5-18(21)11-14-27(22)23(28)26-15-13-24(17-26)12-3-4-16-29-24/h1-2,5-10,22H,3-4,11-17H2/t22-,24-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone?
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone has a molecular weight of 394.49 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(5S)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone is sourced from PubChem (CID 167608581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).