[(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C21H21FN4O3 — CID 167111240

IUPAC[(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILES[N-]=[N+]=NC1C[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC[C@@H]1O
InChIInChI=1S/C21H21FN4O3/c22-15-7-5-14(6-8-15)20-16-4-2-1-3-13(16)9-10-26(20)21(28)19-11-17(24-25-23)18(27)12-29-19/h1-8,17-20,27H,9-12H2/t17?,18-,19-,20-/m0/s1
InChIKeyKKLCYBSEISZIMU-NIVVRJPPSA-N
MW396.42 g/mol
LogP3.13
Rot. Bonds3

About [(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 167111240) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is [(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID167111240
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name[(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILES[N-]=[N+]=NC1C[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC[C@@H]1O
InChIInChI=1S/C21H21FN4O3/c22-15-7-5-14(6-8-15)20-16-4-2-1-3-13(16)9-10-26(20)21(28)19-11-17(24-25-23)18(27)12-29-19/h1-8,17-20,27H,9-12H2/t17?,18-,19-,20-/m0/s1
InChIKeyKKLCYBSEISZIMU-NIVVRJPPSA-N
XLogP3.13
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,4S,5S)-5-amino-4-azidooxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221350
[(2R,4S,5S)-4-azido-5-(methylamino)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221326
[(2R,4S,5R)-4-azido-5-(oxetan-3-yloxy)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401805
[(2S)-4-azido-5-trimethylsilyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 174012375
[(2R,4S,5R)-4-azido-5-ethoxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221333
[4-azido-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl] trifluoromethanesulfonate
CID 170451577
[(2R,4R,5S)-4-amino-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401966
[(2R,4R,5R)-5-fluoro-4-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221338
[(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
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenoxyoxan-2-yl]methanone
CID 169221370
[(4aR,7R,8aS)-1,4-dimethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170536888
[(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 [(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 167111240) is [(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is [N-]=[N+]=NC1C[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC[C@@H]1O.
What is the InChIKey of [(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is KKLCYBSEISZIMU-NIVVRJPPSA-N. The full InChI is InChI=1S/C21H21FN4O3/c22-15-7-5-14(6-8-15)20-16-4-2-1-3-13(16)9-10-26(20)21(28)19-11-17(24-25-23)18(27)12-29-19/h1-8,17-20,27H,9-12H2/t17?,18-,19-,20-/m0/s1.
What are the key properties of [(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 396.42 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 167111240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).