5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid

C19H20F2N4O4 — CID 24962227

IUPAC5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)c1cnc2cc(F)ccc2c1N1CCNCC1)C(=O)CF
InChIInChI=1S/C19H20F2N4O4/c20-9-16(26)15(8-17(27)28)24-19(29)13-10-23-14-7-11(21)1-2-12(14)18(13)25-5-3-22-4-6-25/h1-2,7,10,15,22H,3-6,8-9H2,(H,24,29)(H,27,28)
InChIKeyURNHHZCAOFZLBF-UHFFFAOYSA-N
MW406.39 g/mol
LogP0.90
Rot. Bonds7

About 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid

5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid (PubChem CID 24962227) has the molecular formula C19H20F2N4O4 and a molecular weight of 406.39 g/mol. Its IUPAC name is 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid
PubChem CID24962227
Molecular FormulaC19H20F2N4O4
Molecular Weight406.39 g/mol
Exact Mass406.15
IUPAC Name5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)c1cnc2cc(F)ccc2c1N1CCNCC1)C(=O)CF
InChIInChI=1S/C19H20F2N4O4/c20-9-16(26)15(8-17(27)28)24-19(29)13-10-23-14-7-11(21)1-2-12(14)18(13)25-5-3-22-4-6-25/h1-2,7,10,15,22H,3-6,8-9H2,(H,24,29)(H,27,28)
InChIKeyURNHHZCAOFZLBF-UHFFFAOYSA-N
XLogP0.90
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid?
The IUPAC name of 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid (CID 24962227) is 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid?
The canonical SMILES for 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid is O=C(O)CC(NC(=O)c1cnc2cc(F)ccc2c1N1CCNCC1)C(=O)CF.
What is the InChIKey of 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid?
The InChIKey is URNHHZCAOFZLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O4/c20-9-16(26)15(8-17(27)28)24-19(29)13-10-23-14-7-11(21)1-2-12(14)18(13)25-5-3-22-4-6-25/h1-2,7,10,15,22H,3-6,8-9H2,(H,24,29)(H,27,28).
What are the key properties of 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid?
5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid has a molecular weight of 406.39 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid is sourced from PubChem (CID 24962227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).