(3S)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid

C26H19NO7 — CID 70683898

IUPAC(3S)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COc2c(-c3ccc4c(c3)OCO4)c(COc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C26H19NO7/c28-23-11-17(12-31-20-7-3-5-15-4-1-2-6-18(15)20)24(25-27(23)19(13-32-25)26(29)30)16-8-9-21-22(10-16)34-14-33-21/h1-11,19H,12-14H2,(H,29,30)/t19-/m0/s1
InChIKeyFBXZMDULONVHCG-IBGZPJMESA-N
MW457.44 g/mol
LogP3.99
Rot. Bonds5

About (3S)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid

(3S)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 70683898) has the molecular formula C26H19NO7 and a molecular weight of 457.44 g/mol. Its IUPAC name is (3S)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID70683898
Molecular FormulaC26H19NO7
Molecular Weight457.44 g/mol
Exact Mass457.12
IUPAC Name(3S)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COc2c(-c3ccc4c(c3)OCO4)c(COc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C26H19NO7/c28-23-11-17(12-31-20-7-3-5-15-4-1-2-6-18(15)20)24(25-27(23)19(13-32-25)26(29)30)16-8-9-21-22(10-16)34-14-33-21/h1-11,19H,12-14H2,(H,29,30)/t19-/m0/s1
InChIKeyFBXZMDULONVHCG-IBGZPJMESA-N
XLogP3.99
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3S)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid (CID 70683898) is (3S)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3S)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3S)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)[C@@H]1COc2c(-c3ccc4c(c3)OCO4)c(COc3cccc4ccccc34)cc(=O)n21.
What is the InChIKey of (3S)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is FBXZMDULONVHCG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H19NO7/c28-23-11-17(12-31-20-7-3-5-15-4-1-2-6-18(15)20)24(25-27(23)19(13-32-25)26(29)30)16-8-9-21-22(10-16)34-14-33-21/h1-11,19H,12-14H2,(H,29,30)/t19-/m0/s1.
What are the key properties of (3S)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid?
(3S)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 457.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 70683898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).