(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

C20H19N3O6 — CID 71601378

IUPAC(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
SMILESCN1C[C@@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)OC1=O
InChIInChI=1S/C20H19N3O6/c1-22-8-17(28-19(22)25)13-4-2-12(7-21-13)11-3-5-14-16(6-11)27-10-15-18(9-24)29-20(26)23(14)15/h2-7,15,17-18,24H,8-10H2,1H3/t15-,17-,18-/m0/s1
InChIKeyJKBLWYHIECGMDC-SZMVWBNQSA-N
MW397.39 g/mol
LogP1.95
Rot. Bonds3

About (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

(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 (PubChem CID 71601378) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71601378
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name(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
SMILESCN1C[C@@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)OC1=O
InChIInChI=1S/C20H19N3O6/c1-22-8-17(28-19(22)25)13-4-2-12(7-21-13)11-3-5-14-16(6-11)27-10-15-18(9-24)29-20(26)23(14)15/h2-7,15,17-18,24H,8-10H2,1H3/t15-,17-,18-/m0/s1
InChIKeyJKBLWYHIECGMDC-SZMVWBNQSA-N
XLogP1.95
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C[C@@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)OC1=O.
What is the InChIKey of (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?
The InChIKey is JKBLWYHIECGMDC-SZMVWBNQSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-22-8-17(28-19(22)25)13-4-2-12(7-21-13)11-3-5-14-16(6-11)27-10-15-18(9-24)29-20(26)23(14)15/h2-7,15,17-18,24H,8-10H2,1H3/t15-,17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71601378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).