(3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

C26H23N3O6 — CID 163986939

IUPAC(3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESO=C1OC(c2ccc(-c3ccc4c(c3)OC[C@H]3C(CO)OC(=O)N43)cn2)CN1Cc1ccccc1
InChIInChI=1S/C26H23N3O6/c30-14-24-21-15-33-22-10-17(7-9-20(22)29(21)26(32)35-24)18-6-8-19(27-11-18)23-13-28(25(31)34-23)12-16-4-2-1-3-5-16/h1-11,21,23-24,30H,12-15H2/t21-,23?,24?/m0/s1
InChIKeyTXDRIYZDZBQIQS-KHRZNOOSSA-N
MW473.49 g/mol
LogP3.52
Rot. Bonds5

About (3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

(3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 163986939) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is (3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name(3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID163986939
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name(3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESO=C1OC(c2ccc(-c3ccc4c(c3)OC[C@H]3C(CO)OC(=O)N43)cn2)CN1Cc1ccccc1
InChIInChI=1S/C26H23N3O6/c30-14-24-21-15-33-22-10-17(7-9-20(22)29(21)26(32)35-24)18-6-8-19(27-11-18)23-13-28(25(31)34-23)12-16-4-2-1-3-5-16/h1-11,21,23-24,30H,12-15H2/t21-,23?,24?/m0/s1
InChIKeyTXDRIYZDZBQIQS-KHRZNOOSSA-N
XLogP3.52
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-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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Frequently Asked Questions

What is the IUPAC name of (3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The IUPAC name of (3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 163986939) is (3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-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 (3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The canonical SMILES for (3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is O=C1OC(c2ccc(-c3ccc4c(c3)OC[C@H]3C(CO)OC(=O)N43)cn2)CN1Cc1ccccc1.
What is the InChIKey of (3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is TXDRIYZDZBQIQS-KHRZNOOSSA-N. The full InChI is InChI=1S/C26H23N3O6/c30-14-24-21-15-33-22-10-17(7-9-20(22)29(21)26(32)35-24)18-6-8-19(27-11-18)23-13-28(25(31)34-23)12-16-4-2-1-3-5-16/h1-11,21,23-24,30H,12-15H2/t21-,23?,24?/m0/s1.
What are the key properties of (3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 473.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-7-[6-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 163986939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).