(3R,3aS)-7-(6-acetyl-3-pyridinyl)-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

C18H16N2O5 — CID 71600963

IUPAC(3R,3aS)-7-(6-acetyl-3-pyridinyl)-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCC(=O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1
InChIInChI=1S/C18H16N2O5/c1-10(22)13-4-2-12(7-19-13)11-3-5-14-16(6-11)24-9-15-17(8-21)25-18(23)20(14)15/h2-7,15,17,21H,8-9H2,1H3/t15-,17-/m0/s1
InChIKeyMOROKACDRSLWKA-RDJZCZTQSA-N
MW340.34 g/mol
LogP2.03
Rot. Bonds3

About (3R,3aS)-7-(6-acetyl-3-pyridinyl)-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

(3R,3aS)-7-(6-acetyl-3-pyridinyl)-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 71600963) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is (3R,3aS)-7-(6-acetyl-3-pyridinyl)-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name(3R,3aS)-7-(6-acetyl-3-pyridinyl)-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID71600963
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name(3R,3aS)-7-(6-acetyl-3-pyridinyl)-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCC(=O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1
InChIInChI=1S/C18H16N2O5/c1-10(22)13-4-2-12(7-19-13)11-3-5-14-16(6-11)24-9-15-17(8-21)25-18(23)20(14)15/h2-7,15,17,21H,8-9H2,1H3/t15-,17-/m0/s1
InChIKeyMOROKACDRSLWKA-RDJZCZTQSA-N
XLogP2.03
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,3aS)-7-(6-acetyl-3-pyridinyl)-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one 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 (3R,3aS)-7-(6-acetyl-3-pyridinyl)-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The IUPAC name of (3R,3aS)-7-(6-acetyl-3-pyridinyl)-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 71600963) is (3R,3aS)-7-(6-acetyl-3-pyridinyl)-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.
What is the SMILES notation for (3R,3aS)-7-(6-acetyl-3-pyridinyl)-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The canonical SMILES for (3R,3aS)-7-(6-acetyl-3-pyridinyl)-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is CC(=O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1.
What is the InChIKey of (3R,3aS)-7-(6-acetyl-3-pyridinyl)-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is MOROKACDRSLWKA-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-10(22)13-4-2-12(7-19-13)11-3-5-14-16(6-11)24-9-15-17(8-21)25-18(23)20(14)15/h2-7,15,17,21H,8-9H2,1H3/t15-,17-/m0/s1.
What are the key properties of (3R,3aS)-7-(6-acetyl-3-pyridinyl)-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3R,3aS)-7-(6-acetyl-3-pyridinyl)-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 340.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-7-(6-acetyl-3-pyridinyl)-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 71600963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).