ethane;5-fluoro-3-[[2-[7-(2-fluoropropan-2-yl)-1-oxoisoquinolin-2-yl]acetyl]amino]-4-oxopentanoic acid

C21H26F2N2O5 — CID 142847434

IUPACethane;5-fluoro-3-[[2-[7-(2-fluoropropan-2-yl)-1-oxoisoquinolin-2-yl]acetyl]amino]-4-oxopentanoic acid
SMILESCC.CC(C)(F)c1ccc2ccn(CC(=O)NC(CC(=O)O)C(=O)CF)c(=O)c2c1
InChIInChI=1S/C19H20F2N2O5.C2H6/c1-19(2,21)12-4-3-11-5-6-23(18(28)13(11)7-12)10-16(25)22-14(8-17(26)27)15(24)9-20;1-2/h3-7,14H,8-10H2,1-2H3,(H,22,25)(H,26,27);1-2H3
InChIKeyCURLWUIMLZVBNR-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.73
Rot. Bonds8

About ethane;5-fluoro-3-[[2-[7-(2-fluoropropan-2-yl)-1-oxoisoquinolin-2-yl]acetyl]amino]-4-oxopentanoic acid

ethane;5-fluoro-3-[[2-[7-(2-fluoropropan-2-yl)-1-oxoisoquinolin-2-yl]acetyl]amino]-4-oxopentanoic acid (PubChem CID 142847434) has the molecular formula C21H26F2N2O5 and a molecular weight of 424.44 g/mol. Its IUPAC name is ethane;5-fluoro-3-[[2-[7-(2-fluoropropan-2-yl)-1-oxoisoquinolin-2-yl]acetyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Nameethane;5-fluoro-3-[[2-[7-(2-fluoropropan-2-yl)-1-oxoisoquinolin-2-yl]acetyl]amino]-4-oxopentanoic acid
PubChem CID142847434
Molecular FormulaC21H26F2N2O5
Molecular Weight424.44 g/mol
Exact Mass424.18
IUPAC Nameethane;5-fluoro-3-[[2-[7-(2-fluoropropan-2-yl)-1-oxoisoquinolin-2-yl]acetyl]amino]-4-oxopentanoic acid
SMILESCC.CC(C)(F)c1ccc2ccn(CC(=O)NC(CC(=O)O)C(=O)CF)c(=O)c2c1
InChIInChI=1S/C19H20F2N2O5.C2H6/c1-19(2,21)12-4-3-11-5-6-23(18(28)13(11)7-12)10-16(25)22-14(8-17(26)27)15(24)9-20;1-2/h3-7,14H,8-10H2,1-2H3,(H,22,25)(H,26,27);1-2H3
InChIKeyCURLWUIMLZVBNR-UHFFFAOYSA-N
XLogP2.73
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-3-[[2-[7-(2-fluoropropan-2-yl)-1-oxoisoquinolin-2-yl]acetyl]amino]-4-oxopentanoic acid?
The IUPAC name of ethane;5-fluoro-3-[[2-[7-(2-fluoropropan-2-yl)-1-oxoisoquinolin-2-yl]acetyl]amino]-4-oxopentanoic acid (CID 142847434) is ethane;5-fluoro-3-[[2-[7-(2-fluoropropan-2-yl)-1-oxoisoquinolin-2-yl]acetyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for ethane;5-fluoro-3-[[2-[7-(2-fluoropropan-2-yl)-1-oxoisoquinolin-2-yl]acetyl]amino]-4-oxopentanoic acid?
The canonical SMILES for ethane;5-fluoro-3-[[2-[7-(2-fluoropropan-2-yl)-1-oxoisoquinolin-2-yl]acetyl]amino]-4-oxopentanoic acid is CC.CC(C)(F)c1ccc2ccn(CC(=O)NC(CC(=O)O)C(=O)CF)c(=O)c2c1.
What is the InChIKey of ethane;5-fluoro-3-[[2-[7-(2-fluoropropan-2-yl)-1-oxoisoquinolin-2-yl]acetyl]amino]-4-oxopentanoic acid?
The InChIKey is CURLWUIMLZVBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O5.C2H6/c1-19(2,21)12-4-3-11-5-6-23(18(28)13(11)7-12)10-16(25)22-14(8-17(26)27)15(24)9-20;1-2/h3-7,14H,8-10H2,1-2H3,(H,22,25)(H,26,27);1-2H3.
What are the key properties of ethane;5-fluoro-3-[[2-[7-(2-fluoropropan-2-yl)-1-oxoisoquinolin-2-yl]acetyl]amino]-4-oxopentanoic acid?
ethane;5-fluoro-3-[[2-[7-(2-fluoropropan-2-yl)-1-oxoisoquinolin-2-yl]acetyl]amino]-4-oxopentanoic acid has a molecular weight of 424.44 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-3-[[2-[7-(2-fluoropropan-2-yl)-1-oxoisoquinolin-2-yl]acetyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 142847434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).