acetic acid;2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-fluoro-3-oxobutan-2-yl)acetamide;ethane

C19H24ClFN2O5 — CID 142847421

IUPACacetic acid;2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-fluoro-3-oxobutan-2-yl)acetamide;ethane
SMILESCC.CC(=O)O.CC(NC(=O)Cn1ccc2ccc(Cl)cc2c1=O)C(=O)CF
InChIInChI=1S/C15H14ClFN2O3.C2H4O2.C2H6/c1-9(13(20)7-17)18-14(21)8-19-5-4-10-2-3-11(16)6-12(10)15(19)22;1-2(3)4;1-2/h2-6,9H,7-8H2,1H3,(H,18,21);1H3,(H,3,4);1-2H3
InChIKeyUFLVXRIZPIWGTA-UHFFFAOYSA-N
MW414.86 g/mol
LogP2.82
Rot. Bonds5

About acetic acid;2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-fluoro-3-oxobutan-2-yl)acetamide;ethane

acetic acid;2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-fluoro-3-oxobutan-2-yl)acetamide;ethane (PubChem CID 142847421) has the molecular formula C19H24ClFN2O5 and a molecular weight of 414.86 g/mol. Its IUPAC name is acetic acid;2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-fluoro-3-oxobutan-2-yl)acetamide;ethane.

Molecular Properties

Compound Nameacetic acid;2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-fluoro-3-oxobutan-2-yl)acetamide;ethane
PubChem CID142847421
Molecular FormulaC19H24ClFN2O5
Molecular Weight414.86 g/mol
Exact Mass414.14
IUPAC Nameacetic acid;2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-fluoro-3-oxobutan-2-yl)acetamide;ethane
SMILESCC.CC(=O)O.CC(NC(=O)Cn1ccc2ccc(Cl)cc2c1=O)C(=O)CF
InChIInChI=1S/C15H14ClFN2O3.C2H4O2.C2H6/c1-9(13(20)7-17)18-14(21)8-19-5-4-10-2-3-11(16)6-12(10)15(19)22;1-2(3)4;1-2/h2-6,9H,7-8H2,1H3,(H,18,21);1H3,(H,3,4);1-2H3
InChIKeyUFLVXRIZPIWGTA-UHFFFAOYSA-N
XLogP2.82
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-fluoro-3-oxobutan-2-yl)acetamide;ethane?
The IUPAC name of acetic acid;2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-fluoro-3-oxobutan-2-yl)acetamide;ethane (CID 142847421) is acetic acid;2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-fluoro-3-oxobutan-2-yl)acetamide;ethane.
What is the SMILES notation for acetic acid;2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-fluoro-3-oxobutan-2-yl)acetamide;ethane?
The canonical SMILES for acetic acid;2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-fluoro-3-oxobutan-2-yl)acetamide;ethane is CC.CC(=O)O.CC(NC(=O)Cn1ccc2ccc(Cl)cc2c1=O)C(=O)CF.
What is the InChIKey of acetic acid;2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-fluoro-3-oxobutan-2-yl)acetamide;ethane?
The InChIKey is UFLVXRIZPIWGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O3.C2H4O2.C2H6/c1-9(13(20)7-17)18-14(21)8-19-5-4-10-2-3-11(16)6-12(10)15(19)22;1-2(3)4;1-2/h2-6,9H,7-8H2,1H3,(H,18,21);1H3,(H,3,4);1-2H3.
What are the key properties of acetic acid;2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-fluoro-3-oxobutan-2-yl)acetamide;ethane?
acetic acid;2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-fluoro-3-oxobutan-2-yl)acetamide;ethane has a molecular weight of 414.86 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(7-chloro-1-oxoisoquinolin-2-yl)-N-(4-fluoro-3-oxobutan-2-yl)acetamide;ethane is sourced from PubChem (CID 142847421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).