6-cyclopropyl-5-fluoro-9-oxo-4-piperazin-1-yl-2H-triazolo[4,5-f]quinoline-8-carboxylic acid

C17H17FN6O3 — CID 10690639

IUPAC6-cyclopropyl-5-fluoro-9-oxo-4-piperazin-1-yl-2H-triazolo[4,5-f]quinoline-8-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(F)c(N3CCNCC3)c3n[nH]nc3c2c1=O
InChIInChI=1S/C17H17FN6O3/c18-11-14-10(16(25)9(17(26)27)7-24(14)8-1-2-8)12-13(21-22-20-12)15(11)23-5-3-19-4-6-23/h7-8,19H,1-6H2,(H,26,27)(H,20,21,22)
InChIKeyPKDKOBBAXDOURB-UHFFFAOYSA-N
MW372.36 g/mol
LogP0.85
Rot. Bonds3

About 6-cyclopropyl-5-fluoro-9-oxo-4-piperazin-1-yl-2H-triazolo[4,5-f]quinoline-8-carboxylic acid

6-cyclopropyl-5-fluoro-9-oxo-4-piperazin-1-yl-2H-triazolo[4,5-f]quinoline-8-carboxylic acid (PubChem CID 10690639) has the molecular formula C17H17FN6O3 and a molecular weight of 372.36 g/mol. Its IUPAC name is 6-cyclopropyl-5-fluoro-9-oxo-4-piperazin-1-yl-2H-triazolo[4,5-f]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name6-cyclopropyl-5-fluoro-9-oxo-4-piperazin-1-yl-2H-triazolo[4,5-f]quinoline-8-carboxylic acid
PubChem CID10690639
Molecular FormulaC17H17FN6O3
Molecular Weight372.36 g/mol
Exact Mass372.13
IUPAC Name6-cyclopropyl-5-fluoro-9-oxo-4-piperazin-1-yl-2H-triazolo[4,5-f]quinoline-8-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(F)c(N3CCNCC3)c3n[nH]nc3c2c1=O
InChIInChI=1S/C17H17FN6O3/c18-11-14-10(16(25)9(17(26)27)7-24(14)8-1-2-8)12-13(21-22-20-12)15(11)23-5-3-19-4-6-23/h7-8,19H,1-6H2,(H,26,27)(H,20,21,22)
InChIKeyPKDKOBBAXDOURB-UHFFFAOYSA-N
XLogP0.85
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-fluoro-9-oxo-4-piperazin-1-yl-2H-triazolo[4,5-f]quinoline-8-carboxylic acid?
The IUPAC name of 6-cyclopropyl-5-fluoro-9-oxo-4-piperazin-1-yl-2H-triazolo[4,5-f]quinoline-8-carboxylic acid (CID 10690639) is 6-cyclopropyl-5-fluoro-9-oxo-4-piperazin-1-yl-2H-triazolo[4,5-f]quinoline-8-carboxylic acid.
What is the SMILES notation for 6-cyclopropyl-5-fluoro-9-oxo-4-piperazin-1-yl-2H-triazolo[4,5-f]quinoline-8-carboxylic acid?
The canonical SMILES for 6-cyclopropyl-5-fluoro-9-oxo-4-piperazin-1-yl-2H-triazolo[4,5-f]quinoline-8-carboxylic acid is O=C(O)c1cn(C2CC2)c2c(F)c(N3CCNCC3)c3n[nH]nc3c2c1=O.
What is the InChIKey of 6-cyclopropyl-5-fluoro-9-oxo-4-piperazin-1-yl-2H-triazolo[4,5-f]quinoline-8-carboxylic acid?
The InChIKey is PKDKOBBAXDOURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O3/c18-11-14-10(16(25)9(17(26)27)7-24(14)8-1-2-8)12-13(21-22-20-12)15(11)23-5-3-19-4-6-23/h7-8,19H,1-6H2,(H,26,27)(H,20,21,22).
What are the key properties of 6-cyclopropyl-5-fluoro-9-oxo-4-piperazin-1-yl-2H-triazolo[4,5-f]quinoline-8-carboxylic acid?
6-cyclopropyl-5-fluoro-9-oxo-4-piperazin-1-yl-2H-triazolo[4,5-f]quinoline-8-carboxylic acid has a molecular weight of 372.36 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-5-fluoro-9-oxo-4-piperazin-1-yl-2H-triazolo[4,5-f]quinoline-8-carboxylic acid is sourced from PubChem (CID 10690639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).