(2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide

C25H25ClFN3O4 — CID 167498501

IUPAC(2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide
SMILESCC(=O)N1CC[C@@H](N(C)C(=O)[C@@H](C)Oc2ccc3c(-c4ccc(F)cc4Cl)c[nH]c(=O)c3c2)C1
InChIInChI=1S/C25H25ClFN3O4/c1-14(25(33)29(3)17-8-9-30(13-17)15(2)31)34-18-5-7-19-21(11-18)24(32)28-12-22(19)20-6-4-16(27)10-23(20)26/h4-7,10-12,14,17H,8-9,13H2,1-3H3,(H,28,32)/t14-,17-/m1/s1
InChIKeyIUANMAVMUBHLEJ-RHSMWYFYSA-N
MW485.94 g/mol
LogP3.83
Rot. Bonds5

About (2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide

(2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide (PubChem CID 167498501) has the molecular formula C25H25ClFN3O4 and a molecular weight of 485.94 g/mol. Its IUPAC name is (2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide
PubChem CID167498501
Molecular FormulaC25H25ClFN3O4
Molecular Weight485.94 g/mol
Exact Mass485.15
IUPAC Name(2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide
SMILESCC(=O)N1CC[C@@H](N(C)C(=O)[C@@H](C)Oc2ccc3c(-c4ccc(F)cc4Cl)c[nH]c(=O)c3c2)C1
InChIInChI=1S/C25H25ClFN3O4/c1-14(25(33)29(3)17-8-9-30(13-17)15(2)31)34-18-5-7-19-21(11-18)24(32)28-12-22(19)20-6-4-16(27)10-23(20)26/h4-7,10-12,14,17H,8-9,13H2,1-3H3,(H,28,32)/t14-,17-/m1/s1
InChIKeyIUANMAVMUBHLEJ-RHSMWYFYSA-N
XLogP3.83
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[(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
1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane
CID 167498335
4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
CID 167498388
(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
2-(2-chloro-4-fluorophenoxy)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylpropanamide
CID 86944611
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
(3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 167498321
[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxypropanoyl]piperidin-3-yl]-hydroxycarbamic acid
CID 164782115
(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 (2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide?
The IUPAC name of (2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide (CID 167498501) is (2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide.
What is the SMILES notation for (2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide?
The canonical SMILES for (2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide is CC(=O)N1CC[C@@H](N(C)C(=O)[C@@H](C)Oc2ccc3c(-c4ccc(F)cc4Cl)c[nH]c(=O)c3c2)C1.
What is the InChIKey of (2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide?
The InChIKey is IUANMAVMUBHLEJ-RHSMWYFYSA-N. The full InChI is InChI=1S/C25H25ClFN3O4/c1-14(25(33)29(3)17-8-9-30(13-17)15(2)31)34-18-5-7-19-21(11-18)24(32)28-12-22(19)20-6-4-16(27)10-23(20)26/h4-7,10-12,14,17H,8-9,13H2,1-3H3,(H,28,32)/t14-,17-/m1/s1.
What are the key properties of (2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide?
(2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide has a molecular weight of 485.94 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide is sourced from PubChem (CID 167498501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).