4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid

C20H18N2O7 — CID 118486155

IUPAC4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC[C@@H]1OC(=O)N2c3ccc(-c4cccnc4)cc3OC[C@@H]12
InChIInChI=1S/C20H18N2O7/c23-18(24)5-6-19(25)28-11-17-15-10-27-16-8-12(13-2-1-7-21-9-13)3-4-14(16)22(15)20(26)29-17/h1-4,7-9,15,17H,5-6,10-11H2,(H,23,24)/t15-,17-/m0/s1
InChIKeyPYIRRRXKEGJFNA-RDJZCZTQSA-N
MW398.37 g/mol
LogP2.24
Rot. Bonds6

About 4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid

4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid (PubChem CID 118486155) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is 4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid
PubChem CID118486155
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC[C@@H]1OC(=O)N2c3ccc(-c4cccnc4)cc3OC[C@@H]12
InChIInChI=1S/C20H18N2O7/c23-18(24)5-6-19(25)28-11-17-15-10-27-16-8-12(13-2-1-7-21-9-13)3-4-14(16)22(15)20(26)29-17/h1-4,7-9,15,17H,5-6,10-11H2,(H,23,24)/t15-,17-/m0/s1
InChIKeyPYIRRRXKEGJFNA-RDJZCZTQSA-N
XLogP2.24
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid (CID 118486155) is 4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OC[C@@H]1OC(=O)N2c3ccc(-c4cccnc4)cc3OC[C@@H]12.
What is the InChIKey of 4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is PYIRRRXKEGJFNA-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H18N2O7/c23-18(24)5-6-19(25)28-11-17-15-10-27-16-8-12(13-2-1-7-21-9-13)3-4-14(16)22(15)20(26)29-17/h1-4,7-9,15,17H,5-6,10-11H2,(H,23,24)/t15-,17-/m0/s1.
What are the key properties of 4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid?
4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 398.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,3aS)-1-oxo-7-pyridin-3-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 118486155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).