4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one

C24H24ClFN2O5 — CID 167498388

IUPAC4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
SMILESCOC[C@@H]1COCCN1C(=O)C(C)Oc1ccc2c(-c3ccc(F)cc3Cl)c[nH]c(=O)c2c1
InChIInChI=1S/C24H24ClFN2O5/c1-14(24(30)28-7-8-32-13-16(28)12-31-2)33-17-4-6-18-20(10-17)23(29)27-11-21(18)19-5-3-15(26)9-22(19)25/h3-6,9-11,14,16H,7-8,12-13H2,1-2H3,(H,27,29)/t14?,16-/m1/s1
InChIKeyZYJWRCPPSQUIGH-BZSJEYESSA-N
MW474.92 g/mol
LogP3.63
Rot. Bonds6

About 4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one

4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one (PubChem CID 167498388) has the molecular formula C24H24ClFN2O5 and a molecular weight of 474.92 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
PubChem CID167498388
Molecular FormulaC24H24ClFN2O5
Molecular Weight474.92 g/mol
Exact Mass474.14
IUPAC Name4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
SMILESCOC[C@@H]1COCCN1C(=O)C(C)Oc1ccc2c(-c3ccc(F)cc3Cl)c[nH]c(=O)c2c1
InChIInChI=1S/C24H24ClFN2O5/c1-14(24(30)28-7-8-32-13-16(28)12-31-2)33-17-4-6-18-20(10-17)23(29)27-11-21(18)19-5-3-15(26)9-22(19)25/h3-6,9-11,14,16H,7-8,12-13H2,1-2H3,(H,27,29)/t14?,16-/m1/s1
InChIKeyZYJWRCPPSQUIGH-BZSJEYESSA-N
XLogP3.63
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane
CID 167498286
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-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid
CID 167498156
(3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid
CID 167498218
(2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide
CID 167498501
CID 167498460
CID 167498460
1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane
CID 167498335
(3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid
CID 167498667
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
(2S)-4-[2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-2-carboxylic acid
CID 167498651
(3S)-4-[(2S)-2-(3-fluorophenoxy)propanoyl]morpholine-3-carboxylic acid
CID 124513571
(2S)-4-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperazine-2-carboxylic acid
CID 138490577

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one (CID 167498388) is 4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one is COC[C@@H]1COCCN1C(=O)C(C)Oc1ccc2c(-c3ccc(F)cc3Cl)c[nH]c(=O)c2c1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one?
The InChIKey is ZYJWRCPPSQUIGH-BZSJEYESSA-N. The full InChI is InChI=1S/C24H24ClFN2O5/c1-14(24(30)28-7-8-32-13-16(28)12-31-2)33-17-4-6-18-20(10-17)23(29)27-11-21(18)19-5-3-15(26)9-22(19)25/h3-6,9-11,14,16H,7-8,12-13H2,1-2H3,(H,27,29)/t14?,16-/m1/s1.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one?
4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one has a molecular weight of 474.92 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 167498388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).