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

C24H25FN4O4 — CID 163401805

IUPAC[(2R,4S,5R)-4-azido-5-(oxetan-3-yloxy)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILES[N-]=[N+]=N[C@H]1C[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC[C@@H]1OC1COC1
InChIInChI=1S/C24H25FN4O4/c25-17-7-5-16(6-8-17)23-19-4-2-1-3-15(19)9-10-29(23)24(30)21-11-20(27-28-26)22(14-32-21)33-18-12-31-13-18/h1-8,18,20-23H,9-14H2/t20-,21+,22-,23-/m0/s1
InChIKeyVEBOZFAUSTVGLJ-BJESRGMDSA-N
MW452.49 g/mol
LogP3.55
Rot. Bonds5

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

[(2R,4S,5R)-4-azido-5-(oxetan-3-yloxy)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 163401805) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is [(2R,4S,5R)-4-azido-5-(oxetan-3-yloxy)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(2R,4S,5R)-4-azido-5-(oxetan-3-yloxy)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID163401805
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name[(2R,4S,5R)-4-azido-5-(oxetan-3-yloxy)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILES[N-]=[N+]=N[C@H]1C[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC[C@@H]1OC1COC1
InChIInChI=1S/C24H25FN4O4/c25-17-7-5-16(6-8-17)23-19-4-2-1-3-15(19)9-10-29(23)24(30)21-11-20(27-28-26)22(14-32-21)33-18-12-31-13-18/h1-8,18,20-23H,9-14H2/t20-,21+,22-,23-/m0/s1
InChIKeyVEBOZFAUSTVGLJ-BJESRGMDSA-N
XLogP3.55
TPSA96.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111240
[(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,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-amino-5-cyclobutyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170451516
[(2R,4S,5R)-4-amino-5-(2,2,2-trifluoroethoxy)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170451482
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5S)-4-hydroxy-5-phenoxyoxan-2-yl]methanone
CID 169221370
[(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]-[(2S)-5-methoxyoxan-2-yl]methanone
CID 167111257

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-azido-5-(oxetan-3-yloxy)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(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) is [(2R,4S,5R)-4-azido-5-(oxetan-3-yloxy)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(2R,4S,5R)-4-azido-5-(oxetan-3-yloxy)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(2R,4S,5R)-4-azido-5-(oxetan-3-yloxy)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is [N-]=[N+]=N[C@H]1C[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)OC[C@@H]1OC1COC1.
What is the InChIKey of [(2R,4S,5R)-4-azido-5-(oxetan-3-yloxy)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is VEBOZFAUSTVGLJ-BJESRGMDSA-N. The full InChI is InChI=1S/C24H25FN4O4/c25-17-7-5-16(6-8-17)23-19-4-2-1-3-15(19)9-10-29(23)24(30)21-11-20(27-28-26)22(14-32-21)33-18-12-31-13-18/h1-8,18,20-23H,9-14H2/t20-,21+,22-,23-/m0/s1.
What are the key properties of [(2R,4S,5R)-4-azido-5-(oxetan-3-yloxy)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(2R,4S,5R)-4-azido-5-(oxetan-3-yloxy)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 452.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-4-azido-5-(oxetan-3-yloxy)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 163401805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).