(3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-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

C20H19N3O7 — CID 71601236

IUPAC(3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-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
SMILESO=C1O[C@H](CO)CN1c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1
InChIInChI=1S/C20H19N3O7/c24-8-13-7-22(19(26)29-13)18-4-2-12(6-21-18)11-1-3-14-16(5-11)28-10-15-17(9-25)30-20(27)23(14)15/h1-6,13,15,17,24-25H,7-10H2/t13-,15-,17-/m0/s1
InChIKeyWIOABYJMASCLLH-QRTARXTBSA-N
MW413.39 g/mol
LogP1.14
Rot. Bonds4

About (3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-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

(3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-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 (PubChem CID 71601236) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is (3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-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.

Molecular Properties

Compound Name(3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-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
PubChem CID71601236
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name(3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-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
SMILESO=C1O[C@H](CO)CN1c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1
InChIInChI=1S/C20H19N3O7/c24-8-13-7-22(19(26)29-13)18-4-2-12(6-21-18)11-1-3-14-16(5-11)28-10-15-17(9-25)30-20(27)23(14)15/h1-6,13,15,17,24-25H,7-10H2/t13-,15-,17-/m0/s1
InChIKeyWIOABYJMASCLLH-QRTARXTBSA-N
XLogP1.14
TPSA121.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-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?
The IUPAC name of (3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-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 71601236) is (3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-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.
What is the SMILES notation for (3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-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?
The canonical SMILES for (3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-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 is O=C1O[C@H](CO)CN1c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1.
What is the InChIKey of (3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-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?
The InChIKey is WIOABYJMASCLLH-QRTARXTBSA-N. The full InChI is InChI=1S/C20H19N3O7/c24-8-13-7-22(19(26)29-13)18-4-2-12(6-21-18)11-1-3-14-16(5-11)28-10-15-17(9-25)30-20(27)23(14)15/h1-6,13,15,17,24-25H,7-10H2/t13-,15-,17-/m0/s1.
What are the key properties of (3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-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?
(3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-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 has a molecular weight of 413.39 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-3-(hydroxymethyl)-7-[6-[(5S)-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 is sourced from PubChem (CID 71601236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).