2,2-difluoro-3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid

C21H18F2N2O5 — CID 23508743

IUPAC2,2-difluoro-3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid
SMILESCCC(O)(c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2)C(F)(F)C(=O)O
InChIInChI=1S/C21H18F2N2O5/c1-2-20(30,21(22,23)19(28)29)14-8-16-17-12(9-25(16)18(27)13(14)10-26)7-11-5-3-4-6-15(11)24-17/h3-8,26,30H,2,9-10H2,1H3,(H,28,29)
InChIKeyAZVSUTNODYIKFR-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.23
Rot. Bonds5

About 2,2-difluoro-3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid

2,2-difluoro-3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid (PubChem CID 23508743) has the molecular formula C21H18F2N2O5 and a molecular weight of 416.38 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid
PubChem CID23508743
Molecular FormulaC21H18F2N2O5
Molecular Weight416.38 g/mol
Exact Mass416.12
IUPAC Name2,2-difluoro-3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid
SMILESCCC(O)(c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2)C(F)(F)C(=O)O
InChIInChI=1S/C21H18F2N2O5/c1-2-20(30,21(22,23)19(28)29)14-8-16-17-12(9-25(16)18(27)13(14)10-26)7-11-5-3-4-6-15(11)24-17/h3-8,26,30H,2,9-10H2,1H3,(H,28,29)
InChIKeyAZVSUTNODYIKFR-UHFFFAOYSA-N
XLogP2.23
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid (CID 23508743) is 2,2-difluoro-3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid is CCC(O)(c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid?
The InChIKey is AZVSUTNODYIKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O5/c1-2-20(30,21(22,23)19(28)29)14-8-16-17-12(9-25(16)18(27)13(14)10-26)7-11-5-3-4-6-15(11)24-17/h3-8,26,30H,2,9-10H2,1H3,(H,28,29).
What are the key properties of 2,2-difluoro-3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid?
2,2-difluoro-3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid has a molecular weight of 416.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-3-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]pentanoic acid is sourced from PubChem (CID 23508743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).