3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoic acid

C18H18ClFN2O5 — CID 10453378

IUPAC3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC[C@@H](C(=O)NC(CC(=O)O)C(=O)CF)n1ccc2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H18ClFN2O5/c1-2-14(17(26)21-13(8-16(24)25)15(23)9-20)22-6-5-10-7-11(19)3-4-12(10)18(22)27/h3-7,13-14H,2,8-9H2,1H3,(H,21,26)(H,24,25)/t13?,14-/m0/s1
InChIKeyKOADWYDTECZZLN-KZUDCZAMSA-N
MW396.80 g/mol
LogP2.10
Rot. Bonds8

About 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 10453378) has the molecular formula C18H18ClFN2O5 and a molecular weight of 396.80 g/mol. Its IUPAC name is 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID10453378
Molecular FormulaC18H18ClFN2O5
Molecular Weight396.80 g/mol
Exact Mass396.09
IUPAC Name3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC[C@@H](C(=O)NC(CC(=O)O)C(=O)CF)n1ccc2cc(Cl)ccc2c1=O
InChIInChI=1S/C18H18ClFN2O5/c1-2-14(17(26)21-13(8-16(24)25)15(23)9-20)22-6-5-10-7-11(19)3-4-12(10)18(22)27/h3-7,13-14H,2,8-9H2,1H3,(H,21,26)(H,24,25)/t13?,14-/m0/s1
InChIKeyKOADWYDTECZZLN-KZUDCZAMSA-N
XLogP2.10
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 10453378) is 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoic acid is CC[C@@H](C(=O)NC(CC(=O)O)C(=O)CF)n1ccc2cc(Cl)ccc2c1=O.
What is the InChIKey of 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is KOADWYDTECZZLN-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H18ClFN2O5/c1-2-14(17(26)21-13(8-16(24)25)15(23)9-20)22-6-5-10-7-11(19)3-4-12(10)18(22)27/h3-7,13-14H,2,8-9H2,1H3,(H,21,26)(H,24,25)/t13?,14-/m0/s1.
What are the key properties of 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 396.80 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(6-chloro-1-oxoisoquinolin-2-yl)butanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 10453378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).