5-[(1R)-2-azido-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

C36H32BrN5O6 — CID 159026503

IUPAC5-[(1R)-2-azido-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESO=c1ccc2c([C@@H](O)CBr)ccc(OCc3ccccc3)c2[nH]1.[N-]=[N+]=NC[C@H](O)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12
InChIInChI=1S/C18H16BrNO3.C18H16N4O3/c19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12;19-22-20-10-15(23)13-6-8-16(18-14(13)7-9-17(24)21-18)25-11-12-4-2-1-3-5-12/h1-9,15,21H,10-11H2,(H,20,22);1-9,15,23H,10-11H2,(H,21,24)/t2*15-/m00/s1
InChIKeyJUINMZCPXGYVKD-HJIBXMCBSA-N
MW710.59 g/mol
LogP6.99
Rot. Bonds11

About 5-[(1R)-2-azido-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

5-[(1R)-2-azido-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (PubChem CID 159026503) has the molecular formula C36H32BrN5O6 and a molecular weight of 710.59 g/mol. Its IUPAC name is 5-[(1R)-2-azido-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-azido-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
PubChem CID159026503
Molecular FormulaC36H32BrN5O6
Molecular Weight710.59 g/mol
Exact Mass709.15
IUPAC Name5-[(1R)-2-azido-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESO=c1ccc2c([C@@H](O)CBr)ccc(OCc3ccccc3)c2[nH]1.[N-]=[N+]=NC[C@H](O)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12
InChIInChI=1S/C18H16BrNO3.C18H16N4O3/c19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12;19-22-20-10-15(23)13-6-8-16(18-14(13)7-9-17(24)21-18)25-11-12-4-2-1-3-5-12/h1-9,15,21H,10-11H2,(H,20,22);1-9,15,23H,10-11H2,(H,21,24)/t2*15-/m00/s1
InChIKeyJUINMZCPXGYVKD-HJIBXMCBSA-N
XLogP6.99
TPSA173.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.59
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-propan-2-yloxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 159089444
5-[(2R)-1-aminopropan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one
CID 164875331
5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 166524122
5-hydroxy-8-phenylmethoxy-1H-quinolin-2-one
CID 10400769
5-[(1R)-2-[2-[4-[4-(2-aminoethyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 66796190
5-[(1R)-2-[(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 11386205
1-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(2-phenylethyl)urea
CID 91481153
1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea
CID 66941449
5-[1-hydroxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 175378779
5-[(1R)-2-[(2-benzylcyclopentyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 69039761
5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride
CID 69288614
(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)-[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-methylideneazanium
CID 70998527

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-azido-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-azido-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (CID 159026503) is 5-[(1R)-2-azido-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-azido-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-azido-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is O=c1ccc2c([C@@H](O)CBr)ccc(OCc3ccccc3)c2[nH]1.[N-]=[N+]=NC[C@H](O)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12.
What is the InChIKey of 5-[(1R)-2-azido-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The InChIKey is JUINMZCPXGYVKD-HJIBXMCBSA-N. The full InChI is InChI=1S/C18H16BrNO3.C18H16N4O3/c19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12;19-22-20-10-15(23)13-6-8-16(18-14(13)7-9-17(24)21-18)25-11-12-4-2-1-3-5-12/h1-9,15,21H,10-11H2,(H,20,22);1-9,15,23H,10-11H2,(H,21,24)/t2*15-/m00/s1.
What are the key properties of 5-[(1R)-2-azido-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
5-[(1R)-2-azido-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one has a molecular weight of 710.59 g/mol, XLogP of 6.99, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-azido-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is sourced from PubChem (CID 159026503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).