(3R,3aS)-3-(hydroxymethyl)-7-[6-(3-methyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

C20H20N4O5 — CID 71601239

IUPAC(3R,3aS)-3-(hydroxymethyl)-7-[6-(3-methyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)C1=O
InChIInChI=1S/C20H20N4O5/c1-22-6-7-23(19(22)26)18-5-3-13(9-21-18)12-2-4-14-16(8-12)28-11-15-17(10-25)29-20(27)24(14)15/h2-5,8-9,15,17,25H,6-7,10-11H2,1H3/t15-,17-/m0/s1
InChIKeyOZSIQFSIULZQBO-RDJZCZTQSA-N
MW396.40 g/mol
LogP1.70
Rot. Bonds3

About (3R,3aS)-3-(hydroxymethyl)-7-[6-(3-methyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

(3R,3aS)-3-(hydroxymethyl)-7-[6-(3-methyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 71601239) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is (3R,3aS)-3-(hydroxymethyl)-7-[6-(3-methyl-2-oxoimidazolidin-1-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-(3-methyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID71601239
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name(3R,3aS)-3-(hydroxymethyl)-7-[6-(3-methyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)C1=O
InChIInChI=1S/C20H20N4O5/c1-22-6-7-23(19(22)26)18-5-3-13(9-21-18)12-2-4-14-16(8-12)28-11-15-17(10-25)29-20(27)24(14)15/h2-5,8-9,15,17,25H,6-7,10-11H2,1H3/t15-,17-/m0/s1
InChIKeyOZSIQFSIULZQBO-RDJZCZTQSA-N
XLogP1.70
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,3aS)-3-(hydroxymethyl)-7-[6-(3-methyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-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-[(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
(3R,3aS)-3-(hydroxymethyl)-7-[6-(3-oxomorpholin-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 71601380
5-[3-(hydroxymethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carbonitrile
CID 78128507
7-[6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-pyridinyl]-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 78128682
N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 54675608
(1-ethenylazirin-2-yl)-[[3-[5-[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]methoxy]phosphinic acid
CID 123340364
(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
methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate
CID 56648020
[(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]methoxy-hydroxy-oxophosphanium
CID 118535597
[(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 methanesulfonate
CID 71601821
(3R,3aR)-3-(hydroxymethyl)-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 90295587
(3R,3aS)-7-[6-(1-hydroxycyclopentyl)-3-pyridinyl]-3-(hydroxymethyl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-1-one
CID 163460439

Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-3-(hydroxymethyl)-7-[6-(3-methyl-2-oxoimidazolidin-1-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-(3-methyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 71601239) is (3R,3aS)-3-(hydroxymethyl)-7-[6-(3-methyl-2-oxoimidazolidin-1-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-(3-methyl-2-oxoimidazolidin-1-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-(3-methyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is CN1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)C1=O.
What is the InChIKey of (3R,3aS)-3-(hydroxymethyl)-7-[6-(3-methyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is OZSIQFSIULZQBO-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-22-6-7-23(19(22)26)18-5-3-13(9-21-18)12-2-4-14-16(8-12)28-11-15-17(10-25)29-20(27)24(14)15/h2-5,8-9,15,17,25H,6-7,10-11H2,1H3/t15-,17-/m0/s1.
What are the key properties of (3R,3aS)-3-(hydroxymethyl)-7-[6-(3-methyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3R,3aS)-3-(hydroxymethyl)-7-[6-(3-methyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 396.40 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-3-(hydroxymethyl)-7-[6-(3-methyl-2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 71601239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).