[(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C23H25FN2O3 — CID 170537005

IUPAC[(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C([C@H]1C[C@]2(CNCCO2)CO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H25FN2O3/c24-18-7-5-17(6-8-18)21-19-4-2-1-3-16(19)9-11-26(21)22(27)20-13-23(15-28-20)14-25-10-12-29-23/h1-8,20-21,25H,9-15H2/t20-,21+,23+/m1/s1
InChIKeyPRCZUIYNIQNUBM-GIWBLDEGSA-N
MW396.46 g/mol
LogP2.45
Rot. Bonds2

About [(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 170537005) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is [(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID170537005
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name[(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C([C@H]1C[C@]2(CNCCO2)CO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H25FN2O3/c24-18-7-5-17(6-8-18)21-19-4-2-1-3-16(19)9-11-26(21)22(27)20-13-23(15-28-20)14-25-10-12-29-23/h1-8,20-21,25H,9-15H2/t20-,21+,23+/m1/s1
InChIKeyPRCZUIYNIQNUBM-GIWBLDEGSA-N
XLogP2.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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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
(3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid
CID 175484973
[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401898
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1,4-oxazepan-2-yl]methanone
CID 167111408
[(2S,4R)-4-ethynyl-4-[(1R)-1-hydroxyethyl]oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401972
[(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]-[(2S,4R)-4-hydroxy-4-[(2-hydroxyethylamino)methyl]oxolan-2-yl]methanone
CID 170451465
[(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170451542
1,3-dioxan-2-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111442
[(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,4R)-4-hydroxy-4-[1-(2-hydroxyethylamino)ethenyl]oxolan-2-yl]methanone
CID 167111348

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(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) is [(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C([C@H]1C[C@]2(CNCCO2)CO1)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is PRCZUIYNIQNUBM-GIWBLDEGSA-N. The full InChI is InChI=1S/C23H25FN2O3/c24-18-7-5-17(6-8-18)21-19-4-2-1-3-16(19)9-11-26(21)22(27)20-13-23(15-28-20)14-25-10-12-29-23/h1-8,20-21,25H,9-15H2/t20-,21+,23+/m1/s1.
What are the key properties of [(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 396.46 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-2,6-dioxa-9-azaspiro[4.5]decan-3-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 170537005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).