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

C18H18N2O5 — CID 71600699

IUPAC(3R,3aS)-7-[6-(1-hydroxyethyl)-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/C18H18N2O5/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/h2-7,10,15,17,21-22H,8-9H2,1H3/t10?,15-,17-/m0/s1
InChIKeyZUFQIKZXWBKSQX-MEGFBMHJSA-N
MW342.35 g/mol
LogP1.88
Rot. Bonds3

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

(3R,3aS)-7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 71600699) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (3R,3aS)-7-[6-(1-hydroxyethyl)-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-(1-hydroxyethyl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID71600699
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(3R,3aS)-7-[6-(1-hydroxyethyl)-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/C18H18N2O5/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/h2-7,10,15,17,21-22H,8-9H2,1H3/t10?,15-,17-/m0/s1
InChIKeyZUFQIKZXWBKSQX-MEGFBMHJSA-N
XLogP1.88
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3R,3aS)-3-(hydroxymethyl)-7-[6-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 71601235
disodium;[(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate
CID 71602242
3-Methyl-6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzoxazol-2-one
CID 118707346
3-[2-[7-(2-Methoxyethoxy)quinolin-4-yl]oxyethyl]-6-methyl-1,3-benzoxazol-2-one
CID 127034549
N-[[(3S,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 54675567
5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile
CID 71601091
(3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 71601378
(R)-7-[(S)-4-(2,3-Dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-benzyl]-hexahydro-oxazolo[3,4-a]pyrazin-3-one
CID 71735413
(S)-7-[(S)-4-(2,3-Dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-benzyl]-hexahydro-oxazolo[3,4-a]pyrazin-3-one
CID 89790553
disodium;[3-[5-[(3R,3aS)-3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-5-yl]methyl phosphate
CID 71601963
disodium;[(3R,3aS)-7-[6-[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl phosphate
CID 71602243
3-[(3-Methoxyphenyl)methyl]-6-pyridin-3-yl-1,3-benzoxazol-2-one
CID 168285104

Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-7-[6-(1-hydroxyethyl)-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-(1-hydroxyethyl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 71600699) is (3R,3aS)-7-[6-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is ZUFQIKZXWBKSQX-MEGFBMHJSA-N. The full InChI is InChI=1S/C18H18N2O5/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/h2-7,10,15,17,21-22H,8-9H2,1H3/t10?,15-,17-/m0/s1.
What are the key properties of (3R,3aS)-7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3R,3aS)-7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 342.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-7-[6-(1-hydroxyethyl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 71600699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).