4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid

C24H24ClFN2O5 — CID 167498156

IUPAC4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid
SMILESC[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)c[nH]c(=O)c2c1)C(=O)N1CCCCC1.O=CO
InChIInChI=1S/C23H22ClFN2O3.CH2O2/c1-14(23(29)27-9-3-2-4-10-27)30-16-6-8-17-19(12-16)22(28)26-13-20(17)18-7-5-15(25)11-21(18)24;2-1-3/h5-8,11-14H,2-4,9-10H2,1H3,(H,26,28);1H,(H,2,3)/t14-;/m1./s1
InChIKeyIODYPCQLPNLTGU-PFEQFJNWSA-N
MW474.92 g/mol
LogP4.47
Rot. Bonds4

About 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid

4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid (PubChem CID 167498156) has the molecular formula C24H24ClFN2O5 and a molecular weight of 474.92 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid
PubChem CID167498156
Molecular FormulaC24H24ClFN2O5
Molecular Weight474.92 g/mol
Exact Mass474.14
IUPAC Name4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid
SMILESC[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)c[nH]c(=O)c2c1)C(=O)N1CCCCC1.O=CO
InChIInChI=1S/C23H22ClFN2O3.CH2O2/c1-14(23(29)27-9-3-2-4-10-27)30-16-6-8-17-19(12-16)22(28)26-13-20(17)18-7-5-15(25)11-21(18)24;2-1-3/h5-8,11-14H,2-4,9-10H2,1H3,(H,26,28);1H,(H,2,3)/t14-;/m1./s1
InChIKeyIODYPCQLPNLTGU-PFEQFJNWSA-N
XLogP4.47
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
CID 167498179
4-(2-chloro-4-fluorophenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-2H-isoquinolin-1-one;ethane;formic acid;methane
CID 167498490
4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane
CID 167498286
(2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide
CID 167498501
4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
CID 167498388
acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one
CID 167498419
1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
CID 167498243
2-[4-(2,6-dichloro-4-fluorophenyl)quinolin-7-yl]oxy-1-piperidin-1-ylpropan-1-one;formic acid
CID 155694759
(3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid
CID 167498667
(3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 167498321
1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane
CID 167498335
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid (CID 167498156) is 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid is C[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)c[nH]c(=O)c2c1)C(=O)N1CCCCC1.O=CO.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid?
The InChIKey is IODYPCQLPNLTGU-PFEQFJNWSA-N. The full InChI is InChI=1S/C23H22ClFN2O3.CH2O2/c1-14(23(29)27-9-3-2-4-10-27)30-16-6-8-17-19(12-16)22(28)26-13-20(17)18-7-5-15(25)11-21(18)24;2-1-3/h5-8,11-14H,2-4,9-10H2,1H3,(H,26,28);1H,(H,2,3)/t14-;/m1./s1.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid?
4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid has a molecular weight of 474.92 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid is sourced from PubChem (CID 167498156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).