5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

C23H20FN3O3 — CID 166524122

IUPAC5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESO=c1ccc2c([C@H](O)CNc3ccc(F)nc3)ccc(OCc3ccccc3)c2[nH]1
InChIInChI=1S/C23H20FN3O3/c24-21-10-6-16(12-26-21)25-13-19(28)17-7-9-20(23-18(17)8-11-22(29)27-23)30-14-15-4-2-1-3-5-15/h1-12,19,25,28H,13-14H2,(H,27,29)/t19-/m1/s1
InChIKeyLMDLZFDLPIGUFK-LJQANCHMSA-N
MW405.43 g/mol
LogP3.79
Rot. Bonds7

About 5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (PubChem CID 166524122) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is 5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
PubChem CID166524122
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESO=c1ccc2c([C@H](O)CNc3ccc(F)nc3)ccc(OCc3ccccc3)c2[nH]1
InChIInChI=1S/C23H20FN3O3/c24-21-10-6-16(12-26-21)25-13-19(28)17-7-9-20(23-18(17)8-11-22(29)27-23)30-14-15-4-2-1-3-5-15/h1-12,19,25,28H,13-14H2,(H,27,29)/t19-/m1/s1
InChIKeyLMDLZFDLPIGUFK-LJQANCHMSA-N
XLogP3.79
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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
5-[(1R)-1-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 91493260
5-[(1R)-2-[(2-benzylcyclopentyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 69039761
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-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride
CID 69288614
5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid
CID 175345091
1-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(2-phenylethyl)urea
CID 91481153
5-[1-hydroxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 175378779
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
1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea
CID 91610204
5-[(2R)-1-aminopropan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one
CID 164875331

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (CID 166524122) is 5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is O=c1ccc2c([C@H](O)CNc3ccc(F)nc3)ccc(OCc3ccccc3)c2[nH]1.
What is the InChIKey of 5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The InChIKey is LMDLZFDLPIGUFK-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20FN3O3/c24-21-10-6-16(12-26-21)25-13-19(28)17-7-9-20(23-18(17)8-11-22(29)27-23)30-14-15-4-2-1-3-5-15/h1-12,19,25,28H,13-14H2,(H,27,29)/t19-/m1/s1.
What are the key properties of 5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one has a molecular weight of 405.43 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is sourced from PubChem (CID 166524122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).