4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one

C24H24ClFN2O4 — CID 167498179

IUPAC4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
SMILESC[C@@H]1CN(C(=O)[C@@H](C)Oc2ccc3c(-c4ccc(F)cc4Cl)c[nH]c(=O)c3c2)C[C@H](C)O1
InChIInChI=1S/C24H24ClFN2O4/c1-13-11-28(12-14(2)31-13)24(30)15(3)32-17-5-7-18-20(9-17)23(29)27-10-21(18)19-6-4-16(26)8-22(19)25/h4-10,13-15H,11-12H2,1-3H3,(H,27,29)/t13-,14+,15-/m1/s1
InChIKeyIIJDFWWHVOPJSP-QLFBSQMISA-N
MW458.92 g/mol
LogP4.39
Rot. Bonds4

About 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one

4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one (PubChem CID 167498179) has the molecular formula C24H24ClFN2O4 and a molecular weight of 458.92 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
PubChem CID167498179
Molecular FormulaC24H24ClFN2O4
Molecular Weight458.92 g/mol
Exact Mass458.14
IUPAC Name4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
SMILESC[C@@H]1CN(C(=O)[C@@H](C)Oc2ccc3c(-c4ccc(F)cc4Cl)c[nH]c(=O)c3c2)C[C@H](C)O1
InChIInChI=1S/C24H24ClFN2O4/c1-13-11-28(12-14(2)31-13)24(30)15(3)32-17-5-7-18-20(9-17)23(29)27-10-21(18)19-6-4-16(26)8-22(19)25/h4-10,13-15H,11-12H2,1-3H3,(H,27,29)/t13-,14+,15-/m1/s1
InChIKeyIIJDFWWHVOPJSP-QLFBSQMISA-N
XLogP4.39
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one with MolForge

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Related Compounds

4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid
CID 167498156
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
2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one
CID 155127807
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
(2R)-2-(2,4-difluorophenoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 39891493
1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane
CID 167498335
(2S)-4-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperazine-2-carboxylic acid
CID 138490577
(3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid
CID 167498667
(2S)-2-(2,4-dichlorophenoxy)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25405954
(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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 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) is 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one is C[C@@H]1CN(C(=O)[C@@H](C)Oc2ccc3c(-c4ccc(F)cc4Cl)c[nH]c(=O)c3c2)C[C@H](C)O1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one?
The InChIKey is IIJDFWWHVOPJSP-QLFBSQMISA-N. The full InChI is InChI=1S/C24H24ClFN2O4/c1-13-11-28(12-14(2)31-13)24(30)15(3)32-17-5-7-18-20(9-17)23(29)27-10-21(18)19-6-4-16(26)8-22(19)25/h4-10,13-15H,11-12H2,1-3H3,(H,27,29)/t13-,14+,15-/m1/s1.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one?
4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one has a molecular weight of 458.92 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 167498179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).