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

C31H47ClFN3O4 — CID 167498490

IUPAC4-(2-chloro-4-fluorophenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-2H-isoquinolin-1-one;ethane;formic acid;methane
SMILESC.CC.CC.CC.CC(Nc1ccc2c(-c3ccc(F)cc3Cl)c[nH]c(=O)c2c1)C(=O)N1CCCCC1.O=CO
InChIInChI=1S/C23H23ClFN3O2.3C2H6.CH2O2.CH4/c1-14(23(30)28-9-3-2-4-10-28)27-16-6-8-17-19(12-16)22(29)26-13-20(17)18-7-5-15(25)11-21(18)24;3*1-2;2-1-3;/h5-8,11-14,27H,2-4,9-10H2,1H3,(H,26,29);3*1-2H3;1H,(H,2,3);1H4
InChIKeyMRRXNJTUWXRATN-UHFFFAOYSA-N
MW580.19 g/mol
LogP8.22
Rot. Bonds4

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

4-(2-chloro-4-fluorophenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-2H-isoquinolin-1-one;ethane;formic acid;methane (PubChem CID 167498490) has the molecular formula C31H47ClFN3O4 and a molecular weight of 580.19 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-2H-isoquinolin-1-one;ethane;formic acid;methane.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-2H-isoquinolin-1-one;ethane;formic acid;methane
PubChem CID167498490
Molecular FormulaC31H47ClFN3O4
Molecular Weight580.19 g/mol
Exact Mass579.32
IUPAC Name4-(2-chloro-4-fluorophenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-2H-isoquinolin-1-one;ethane;formic acid;methane
SMILESC.CC.CC.CC.CC(Nc1ccc2c(-c3ccc(F)cc3Cl)c[nH]c(=O)c2c1)C(=O)N1CCCCC1.O=CO
InChIInChI=1S/C23H23ClFN3O2.3C2H6.CH2O2.CH4/c1-14(23(30)28-9-3-2-4-10-28)27-16-6-8-17-19(12-16)22(29)26-13-20(17)18-7-5-15(25)11-21(18)24;3*1-2;2-1-3;/h5-8,11-14,27H,2-4,9-10H2,1H3,(H,26,29);3*1-2H3;1H,(H,2,3);1H4
InChIKeyMRRXNJTUWXRATN-UHFFFAOYSA-N
XLogP8.22
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.19
LogP ≤ 58.22
H-Bond Donors ≤ 53
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-oxo-1-piperidin-1-ylpropan-2-yl]oxy-2H-isoquinolin-1-one;formic acid
CID 167498156
(3S)-1-[(2S)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]amino]propanoyl]piperidine-3-carboxylic acid
CID 167498401
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
(3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid
CID 167498667
(2R)-N-[(3R)-1-acetylpyrrolidin-3-yl]-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]-N-methylpropanamide
CID 167498501
1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-4-carboxylic acid;ethane
CID 167498335
2-(3-fluoro-4-methylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083632
4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane
CID 167498286
4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile
CID 43348090
2-(4-fluoro-2-iodoanilino)-1-piperidin-1-ylpropan-1-one
CID 79768419
5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile
CID 62316286
2-(4-methylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083406

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-2H-isoquinolin-1-one;ethane;formic acid;methane?
The IUPAC name of 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) is 4-(2-chloro-4-fluorophenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-2H-isoquinolin-1-one;ethane;formic acid;methane.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-2H-isoquinolin-1-one;ethane;formic acid;methane?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-2H-isoquinolin-1-one;ethane;formic acid;methane is C.CC.CC.CC.CC(Nc1ccc2c(-c3ccc(F)cc3Cl)c[nH]c(=O)c2c1)C(=O)N1CCCCC1.O=CO.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-2H-isoquinolin-1-one;ethane;formic acid;methane?
The InChIKey is MRRXNJTUWXRATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O2.3C2H6.CH2O2.CH4/c1-14(23(30)28-9-3-2-4-10-28)27-16-6-8-17-19(12-16)22(29)26-13-20(17)18-7-5-15(25)11-21(18)24;3*1-2;2-1-3;/h5-8,11-14,27H,2-4,9-10H2,1H3,(H,26,29);3*1-2H3;1H,(H,2,3);1H4.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-2H-isoquinolin-1-one;ethane;formic acid;methane?
4-(2-chloro-4-fluorophenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-2H-isoquinolin-1-one;ethane;formic acid;methane has a molecular weight of 580.19 g/mol, XLogP of 8.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-2H-isoquinolin-1-one;ethane;formic acid;methane is sourced from PubChem (CID 167498490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).