ethyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate

C20H22ClFN2O5 — CID 10387667

IUPACethyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
SMILESCCOC(=O)CC(NC(=O)[C@H](CC)n1ccc2ccc(Cl)cc2c1=O)C(=O)CF
InChIInChI=1S/C20H22ClFN2O5/c1-3-16(19(27)23-15(17(25)11-22)10-18(26)29-4-2)24-8-7-12-5-6-13(21)9-14(12)20(24)28/h5-9,15-16H,3-4,10-11H2,1-2H3,(H,23,27)/t15?,16-/m0/s1
InChIKeyHJNRAYCPDJMCPR-LYKKTTPLSA-N
MW424.86 g/mol
LogP2.58
Rot. Bonds9

About ethyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate

ethyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate (PubChem CID 10387667) has the molecular formula C20H22ClFN2O5 and a molecular weight of 424.86 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
PubChem CID10387667
Molecular FormulaC20H22ClFN2O5
Molecular Weight424.86 g/mol
Exact Mass424.12
IUPAC Nameethyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate
SMILESCCOC(=O)CC(NC(=O)[C@H](CC)n1ccc2ccc(Cl)cc2c1=O)C(=O)CF
InChIInChI=1S/C20H22ClFN2O5/c1-3-16(19(27)23-15(17(25)11-22)10-18(26)29-4-2)24-8-7-12-5-6-13(21)9-14(12)20(24)28/h5-9,15-16H,3-4,10-11H2,1-2H3,(H,23,27)/t15?,16-/m0/s1
InChIKeyHJNRAYCPDJMCPR-LYKKTTPLSA-N
XLogP2.58
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
The IUPAC name of ethyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate (CID 10387667) is ethyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate.
What is the SMILES notation for ethyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
The canonical SMILES for ethyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate is CCOC(=O)CC(NC(=O)[C@H](CC)n1ccc2ccc(Cl)cc2c1=O)C(=O)CF.
What is the InChIKey of ethyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
The InChIKey is HJNRAYCPDJMCPR-LYKKTTPLSA-N. The full InChI is InChI=1S/C20H22ClFN2O5/c1-3-16(19(27)23-15(17(25)11-22)10-18(26)29-4-2)24-8-7-12-5-6-13(21)9-14(12)20(24)28/h5-9,15-16H,3-4,10-11H2,1-2H3,(H,23,27)/t15?,16-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate?
ethyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate has a molecular weight of 424.86 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-2-(7-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoate is sourced from PubChem (CID 10387667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).