4-[3-[2-fluoro-4-(oxetan-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C23H22FNO5 — CID 175556912

IUPAC4-[3-[2-fluoro-4-(oxetan-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2cccc3c2OC(c2ccc(C4COC4)cc2F)CO3)CC1
InChIInChI=1S/C23H22FNO5/c24-19-10-15(16-11-28-12-16)4-5-18(19)21-13-29-20-3-1-2-17(22(20)30-21)14-6-8-25(9-7-14)23(26)27/h1-6,10,16,21H,7-9,11-13H2,(H,26,27)
InChIKeyUWOYAZLWEDPEDK-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.22
Rot. Bonds3

About 4-[3-[2-fluoro-4-(oxetan-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[3-[2-fluoro-4-(oxetan-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 175556912) has the molecular formula C23H22FNO5 and a molecular weight of 411.43 g/mol. Its IUPAC name is 4-[3-[2-fluoro-4-(oxetan-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[2-fluoro-4-(oxetan-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID175556912
Molecular FormulaC23H22FNO5
Molecular Weight411.43 g/mol
Exact Mass411.15
IUPAC Name4-[3-[2-fluoro-4-(oxetan-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2cccc3c2OC(c2ccc(C4COC4)cc2F)CO3)CC1
InChIInChI=1S/C23H22FNO5/c24-19-10-15(16-11-28-12-16)4-5-18(19)21-13-29-20-3-1-2-17(22(20)30-21)14-6-8-25(9-7-14)23(26)27/h1-6,10,16,21H,7-9,11-13H2,(H,26,27)
InChIKeyUWOYAZLWEDPEDK-UHFFFAOYSA-N
XLogP4.22
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-fluoro-4-(oxetan-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[3-[2-fluoro-4-(oxetan-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 175556912) is 4-[3-[2-fluoro-4-(oxetan-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[2-fluoro-4-(oxetan-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[3-[2-fluoro-4-(oxetan-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CC=C(c2cccc3c2OC(c2ccc(C4COC4)cc2F)CO3)CC1.
What is the InChIKey of 4-[3-[2-fluoro-4-(oxetan-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is UWOYAZLWEDPEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO5/c24-19-10-15(16-11-28-12-16)4-5-18(19)21-13-29-20-3-1-2-17(22(20)30-21)14-6-8-25(9-7-14)23(26)27/h1-6,10,16,21H,7-9,11-13H2,(H,26,27).
What are the key properties of 4-[3-[2-fluoro-4-(oxetan-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[3-[2-fluoro-4-(oxetan-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 411.43 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-fluoro-4-(oxetan-3-yl)phenyl]-2,3-dihydro-1,4-benzodioxin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 175556912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).