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

C21H22FN5O2 — CID 169221350

IUPAC[(2R,4S,5S)-5-amino-4-azidooxan-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]1N
InChIInChI=1S/C21H22FN5O2/c22-15-7-5-14(6-8-15)20-16-4-2-1-3-13(16)9-10-27(20)21(28)19-11-18(25-26-24)17(23)12-29-19/h1-8,17-20H,9-12,23H2/t17-,18+,19-,20+/m1/s1
InChIKeyBXZPXZJNAGXOKT-WCIQWLHISA-N
MW395.44 g/mol
LogP3.09
Rot. Bonds3

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

[(2R,4S,5S)-5-amino-4-azidooxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 169221350) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is [(2R,4S,5S)-5-amino-4-azidooxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(2R,4S,5S)-5-amino-4-azidooxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID169221350
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name[(2R,4S,5S)-5-amino-4-azidooxan-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]1N
InChIInChI=1S/C21H22FN5O2/c22-15-7-5-14(6-8-15)20-16-4-2-1-3-13(16)9-10-27(20)21(28)19-11-18(25-26-24)17(23)12-29-19/h1-8,17-20H,9-12,23H2/t17-,18+,19-,20+/m1/s1
InChIKeyBXZPXZJNAGXOKT-WCIQWLHISA-N
XLogP3.09
TPSA104.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.09
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

[(2S,5R)-4-azido-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111240
[(2R,4S,5S)-4-azido-5-(methylamino)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221326
[(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-(oxetan-3-yloxy)oxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401805
[(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,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
[(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
[(2R,4S,5R)-4-amino-5-cyclobutyloxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170451516
N-[(3R,4S,6R)-4-amino-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide
CID 163402106

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-5-amino-4-azidooxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(2R,4S,5S)-5-amino-4-azidooxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 169221350) is [(2R,4S,5S)-5-amino-4-azidooxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(2R,4S,5S)-5-amino-4-azidooxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(2R,4S,5S)-5-amino-4-azidooxan-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]1N.
What is the InChIKey of [(2R,4S,5S)-5-amino-4-azidooxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is BXZPXZJNAGXOKT-WCIQWLHISA-N. The full InChI is InChI=1S/C21H22FN5O2/c22-15-7-5-14(6-8-15)20-16-4-2-1-3-13(16)9-10-27(20)21(28)19-11-18(25-26-24)17(23)12-29-19/h1-8,17-20H,9-12,23H2/t17-,18+,19-,20+/m1/s1.
What are the key properties of [(2R,4S,5S)-5-amino-4-azidooxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(2R,4S,5S)-5-amino-4-azidooxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 395.44 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-5-amino-4-azidooxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 169221350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).