propyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate

C21H24ClFN2O5 — CID 85089024

IUPACpropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate
SMILESCCCOC(=O)CC(NC(=O)C(CC)n1ccc2ccc(Cl)cc2c1=O)C(=O)CF
InChIInChI=1S/C21H24ClFN2O5/c1-3-9-30-19(27)11-16(18(26)12-23)24-20(28)17(4-2)25-8-7-13-5-6-14(22)10-15(13)21(25)29/h5-8,10,16-17H,3-4,9,11-12H2,1-2H3,(H,24,28)
InChIKeyAGBBPBXISMLGIV-UHFFFAOYSA-N
MW438.88 g/mol
LogP2.97
Rot. Bonds10

About propyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate

propyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate (PubChem CID 85089024) has the molecular formula C21H24ClFN2O5 and a molecular weight of 438.88 g/mol. Its IUPAC name is propyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate.

Molecular Properties

Compound Namepropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate
PubChem CID85089024
Molecular FormulaC21H24ClFN2O5
Molecular Weight438.88 g/mol
Exact Mass438.14
IUPAC Namepropyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate
SMILESCCCOC(=O)CC(NC(=O)C(CC)n1ccc2ccc(Cl)cc2c1=O)C(=O)CF
InChIInChI=1S/C21H24ClFN2O5/c1-3-9-30-19(27)11-16(18(26)12-23)24-20(28)17(4-2)25-8-7-13-5-6-14(22)10-15(13)21(25)29/h5-8,10,16-17H,3-4,9,11-12H2,1-2H3,(H,24,28)
InChIKeyAGBBPBXISMLGIV-UHFFFAOYSA-N
XLogP2.97
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate?
The IUPAC name of propyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate (CID 85089024) is propyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate.
What is the SMILES notation for propyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate?
The canonical SMILES for propyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate is CCCOC(=O)CC(NC(=O)C(CC)n1ccc2ccc(Cl)cc2c1=O)C(=O)CF.
What is the InChIKey of propyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate?
The InChIKey is AGBBPBXISMLGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O5/c1-3-9-30-19(27)11-16(18(26)12-23)24-20(28)17(4-2)25-8-7-13-5-6-14(22)10-15(13)21(25)29/h5-8,10,16-17H,3-4,9,11-12H2,1-2H3,(H,24,28).
What are the key properties of propyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate?
propyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate has a molecular weight of 438.88 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[2-(7-chloro-1-oxoisoquinolin-2-yl)butanoylamino]-5-fluoro-4-oxopentanoate is sourced from PubChem (CID 85089024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).