7-[1-[(3-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-4-oxo-1H-quinoline-3-carboxylic acid

C22H20FN3O4 — CID 167527181

IUPAC7-[1-[(3-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(N3C4CCC3(COc3ncccc3F)CC4)ccc2c1=O
InChIInChI=1S/C22H20FN3O4/c23-17-2-1-9-24-20(17)30-12-22-7-5-13(6-8-22)26(22)14-3-4-15-18(10-14)25-11-16(19(15)27)21(28)29/h1-4,9-11,13H,5-8,12H2,(H,25,27)(H,28,29)
InChIKeyVRRITCANUDUMLB-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.34
Rot. Bonds5

About 7-[1-[(3-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-4-oxo-1H-quinoline-3-carboxylic acid

7-[1-[(3-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 167527181) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is 7-[1-[(3-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[1-[(3-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID167527181
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Name7-[1-[(3-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(N3C4CCC3(COc3ncccc3F)CC4)ccc2c1=O
InChIInChI=1S/C22H20FN3O4/c23-17-2-1-9-24-20(17)30-12-22-7-5-13(6-8-22)26(22)14-3-4-15-18(10-14)25-11-16(19(15)27)21(28)29/h1-4,9-11,13H,5-8,12H2,(H,25,27)(H,28,29)
InChIKeyVRRITCANUDUMLB-UHFFFAOYSA-N
XLogP3.34
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[(3-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 7-[1-[(3-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-4-oxo-1H-quinoline-3-carboxylic acid (CID 167527181) is 7-[1-[(3-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[1-[(3-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 7-[1-[(3-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-4-oxo-1H-quinoline-3-carboxylic acid is O=C(O)c1c[nH]c2cc(N3C4CCC3(COc3ncccc3F)CC4)ccc2c1=O.
What is the InChIKey of 7-[1-[(3-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is VRRITCANUDUMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4/c23-17-2-1-9-24-20(17)30-12-22-7-5-13(6-8-22)26(22)14-3-4-15-18(10-14)25-11-16(19(15)27)21(28)29/h1-4,9-11,13H,5-8,12H2,(H,25,27)(H,28,29).
What are the key properties of 7-[1-[(3-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
7-[1-[(3-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 409.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(3-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 167527181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).