(3R,3aS)-3-(hydroxymethyl)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

C19H20N2O5 — CID 71600700

IUPAC(3R,3aS)-3-(hydroxymethyl)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCC(C)(O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1
InChIInChI=1S/C19H20N2O5/c1-19(2,24)17-6-4-12(8-20-17)11-3-5-13-15(7-11)25-10-14-16(9-22)26-18(23)21(13)14/h3-8,14,16,22,24H,9-10H2,1-2H3/t14-,16-/m0/s1
InChIKeyNYOOPDRPXCXIEU-HOCLYGCPSA-N
MW356.38 g/mol
LogP2.05
Rot. Bonds3

About (3R,3aS)-3-(hydroxymethyl)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

(3R,3aS)-3-(hydroxymethyl)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 71600700) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (3R,3aS)-3-(hydroxymethyl)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name(3R,3aS)-3-(hydroxymethyl)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID71600700
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(3R,3aS)-3-(hydroxymethyl)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCC(C)(O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1
InChIInChI=1S/C19H20N2O5/c1-19(2,24)17-6-4-12(8-20-17)11-3-5-13-15(7-11)25-10-14-16(9-22)26-18(23)21(13)14/h3-8,14,16,22,24H,9-10H2,1-2H3/t14-,16-/m0/s1
InChIKeyNYOOPDRPXCXIEU-HOCLYGCPSA-N
XLogP2.05
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,3aS)-3-(hydroxymethyl)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-3-(hydroxymethyl)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The IUPAC name of (3R,3aS)-3-(hydroxymethyl)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 71600700) is (3R,3aS)-3-(hydroxymethyl)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.
What is the SMILES notation for (3R,3aS)-3-(hydroxymethyl)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The canonical SMILES for (3R,3aS)-3-(hydroxymethyl)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is CC(C)(O)c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1.
What is the InChIKey of (3R,3aS)-3-(hydroxymethyl)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is NYOOPDRPXCXIEU-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-19(2,24)17-6-4-12(8-20-17)11-3-5-13-15(7-11)25-10-14-16(9-22)26-18(23)21(13)14/h3-8,14,16,22,24H,9-10H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of (3R,3aS)-3-(hydroxymethyl)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3R,3aS)-3-(hydroxymethyl)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 356.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-3-(hydroxymethyl)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 71600700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).