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

C17H16N2O5 — CID 71600698

IUPAC(3R,3aS)-3-(hydroxymethyl)-7-[6-(hydroxymethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESO=C1O[C@@H](CO)[C@@H]2COc3cc(-c4ccc(CO)nc4)ccc3N12
InChIInChI=1S/C17H16N2O5/c20-7-12-3-1-11(6-18-12)10-2-4-13-15(5-10)23-9-14-16(8-21)24-17(22)19(13)14/h1-6,14,16,20-21H,7-9H2/t14-,16-/m0/s1
InChIKeyTXYISPOVHQZQKY-HOCLYGCPSA-N
MW328.32 g/mol
LogP1.32
Rot. Bonds3

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

(3R,3aS)-3-(hydroxymethyl)-7-[6-(hydroxymethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 71600698) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is (3R,3aS)-3-(hydroxymethyl)-7-[6-(hydroxymethyl)-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-(hydroxymethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID71600698
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name(3R,3aS)-3-(hydroxymethyl)-7-[6-(hydroxymethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESO=C1O[C@@H](CO)[C@@H]2COc3cc(-c4ccc(CO)nc4)ccc3N12
InChIInChI=1S/C17H16N2O5/c20-7-12-3-1-11(6-18-12)10-2-4-13-15(5-10)23-9-14-16(8-21)24-17(22)19(13)14/h1-6,14,16,20-21H,7-9H2/t14-,16-/m0/s1
InChIKeyTXYISPOVHQZQKY-HOCLYGCPSA-N
XLogP1.32
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,3aS)-3-(hydroxymethyl)-7-[6-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 71600698) is (3R,3aS)-3-(hydroxymethyl)-7-[6-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is O=C1O[C@@H](CO)[C@@H]2COc3cc(-c4ccc(CO)nc4)ccc3N12.
What is the InChIKey of (3R,3aS)-3-(hydroxymethyl)-7-[6-(hydroxymethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is TXYISPOVHQZQKY-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H16N2O5/c20-7-12-3-1-11(6-18-12)10-2-4-13-15(5-10)23-9-14-16(8-21)24-17(22)19(13)14/h1-6,14,16,20-21H,7-9H2/t14-,16-/m0/s1.
What are the key properties of (3R,3aS)-3-(hydroxymethyl)-7-[6-(hydroxymethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3R,3aS)-3-(hydroxymethyl)-7-[6-(hydroxymethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 328.32 g/mol, XLogP of 1.32, 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-(hydroxymethyl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 71600698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).