9-benzyl-7-chloro-6-fluoro-1H-[1,2]oxazolo[3,4-b]quinoline-3,4-dione

C17H10ClFN2O3 — CID 25190456

IUPAC9-benzyl-7-chloro-6-fluoro-1H-[1,2]oxazolo[3,4-b]quinoline-3,4-dione
SMILESO=c1o[nH]c2c1c(=O)c1cc(F)c(Cl)cc1n2Cc1ccccc1
InChIInChI=1S/C17H10ClFN2O3/c18-11-7-13-10(6-12(11)19)15(22)14-16(20-24-17(14)23)21(13)8-9-4-2-1-3-5-9/h1-7,20H,8H2
InChIKeyJTQIPRFASTWFSP-UHFFFAOYSA-N
MW344.73 g/mol
LogP3.28
Rot. Bonds2

About 9-benzyl-7-chloro-6-fluoro-1H-[1,2]oxazolo[3,4-b]quinoline-3,4-dione

9-benzyl-7-chloro-6-fluoro-1H-[1,2]oxazolo[3,4-b]quinoline-3,4-dione (PubChem CID 25190456) has the molecular formula C17H10ClFN2O3 and a molecular weight of 344.73 g/mol. Its IUPAC name is 9-benzyl-7-chloro-6-fluoro-1H-[1,2]oxazolo[3,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name9-benzyl-7-chloro-6-fluoro-1H-[1,2]oxazolo[3,4-b]quinoline-3,4-dione
PubChem CID25190456
Molecular FormulaC17H10ClFN2O3
Molecular Weight344.73 g/mol
Exact Mass344.04
IUPAC Name9-benzyl-7-chloro-6-fluoro-1H-[1,2]oxazolo[3,4-b]quinoline-3,4-dione
SMILESO=c1o[nH]c2c1c(=O)c1cc(F)c(Cl)cc1n2Cc1ccccc1
InChIInChI=1S/C17H10ClFN2O3/c18-11-7-13-10(6-12(11)19)15(22)14-16(20-24-17(14)23)21(13)8-9-4-2-1-3-5-9/h1-7,20H,8H2
InChIKeyJTQIPRFASTWFSP-UHFFFAOYSA-N
XLogP3.28
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-chloro-6-fluoro-1H-[1,2]oxazolo[3,4-b]quinoline-3,4-dione?
The IUPAC name of 9-benzyl-7-chloro-6-fluoro-1H-[1,2]oxazolo[3,4-b]quinoline-3,4-dione (CID 25190456) is 9-benzyl-7-chloro-6-fluoro-1H-[1,2]oxazolo[3,4-b]quinoline-3,4-dione.
What is the SMILES notation for 9-benzyl-7-chloro-6-fluoro-1H-[1,2]oxazolo[3,4-b]quinoline-3,4-dione?
The canonical SMILES for 9-benzyl-7-chloro-6-fluoro-1H-[1,2]oxazolo[3,4-b]quinoline-3,4-dione is O=c1o[nH]c2c1c(=O)c1cc(F)c(Cl)cc1n2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-chloro-6-fluoro-1H-[1,2]oxazolo[3,4-b]quinoline-3,4-dione?
The InChIKey is JTQIPRFASTWFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O3/c18-11-7-13-10(6-12(11)19)15(22)14-16(20-24-17(14)23)21(13)8-9-4-2-1-3-5-9/h1-7,20H,8H2.
What are the key properties of 9-benzyl-7-chloro-6-fluoro-1H-[1,2]oxazolo[3,4-b]quinoline-3,4-dione?
9-benzyl-7-chloro-6-fluoro-1H-[1,2]oxazolo[3,4-b]quinoline-3,4-dione has a molecular weight of 344.73 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-chloro-6-fluoro-1H-[1,2]oxazolo[3,4-b]quinoline-3,4-dione is sourced from PubChem (CID 25190456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).