1-[(8S)-8-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone

C18H23FN2O2 — CID 174236295

IUPAC1-[(8S)-8-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
SMILESCC(=O)N1CC2(C[C@@H](N3CCc4cccc(F)c4C3)CCO2)C1
InChIInChI=1S/C18H23FN2O2/c1-13(22)21-11-18(12-21)9-15(6-8-23-18)20-7-5-14-3-2-4-17(19)16(14)10-20/h2-4,15H,5-12H2,1H3/t15-/m0/s1
InChIKeyRYOHNAUMYHLPIG-HNNXBMFYSA-N
MW318.39 g/mol
LogP1.96
Rot. Bonds1

About 1-[(8S)-8-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone

1-[(8S)-8-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone (PubChem CID 174236295) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is 1-[(8S)-8-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(8S)-8-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
PubChem CID174236295
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name1-[(8S)-8-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
SMILESCC(=O)N1CC2(C[C@@H](N3CCc4cccc(F)c4C3)CCO2)C1
InChIInChI=1S/C18H23FN2O2/c1-13(22)21-11-18(12-21)9-15(6-8-23-18)20-7-5-14-3-2-4-17(19)16(14)10-20/h2-4,15H,5-12H2,1H3/t15-/m0/s1
InChIKeyRYOHNAUMYHLPIG-HNNXBMFYSA-N
XLogP1.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-{Cyclopropyl[(4-fluorophenyl)methyl]amino}-1-oxa-9-azaspiro[5.5]undecan-9-YL)-2-ethoxyethan-1-one
CID 91908296
1-[4-[Cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 91919145
1-[4-[[2-(Trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 118739445
tert-butyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59551479
2-(4-Fluoro-2-methylphenyl)-4-(2-morpholin-4-ylethoxy)piperidine-1-carboxamide
CID 142832460
9-[(4-Fluorophenyl)methyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 145311401
[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390490
[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390491
[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155390492
1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone
CID 155397383
1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-2-(1-methylpiperidin-4-yl)oxypropan-1-one
CID 155397582
[(2R,5S)-4-amino-5-fluorooxan-2-yl]-[(1S)-1-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163402093

Frequently Asked Questions

What is the IUPAC name of 1-[(8S)-8-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone?
The IUPAC name of 1-[(8S)-8-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone (CID 174236295) is 1-[(8S)-8-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone.
What is the SMILES notation for 1-[(8S)-8-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone?
The canonical SMILES for 1-[(8S)-8-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone is CC(=O)N1CC2(C[C@@H](N3CCc4cccc(F)c4C3)CCO2)C1.
What is the InChIKey of 1-[(8S)-8-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone?
The InChIKey is RYOHNAUMYHLPIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-13(22)21-11-18(12-21)9-15(6-8-23-18)20-7-5-14-3-2-4-17(19)16(14)10-20/h2-4,15H,5-12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(8S)-8-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone?
1-[(8S)-8-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone has a molecular weight of 318.39 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S)-8-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone is sourced from PubChem (CID 174236295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).