(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C26H33N3O5 — CID 54619973

IUPAC(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESC/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2
InChIInChI=1S/C26H33N3O5/c1-5-6-19-9-21-25(27-11-19)34-24(17(2)12-29(26(21)31)18(3)15-30)14-28(4)13-20-7-8-22-23(10-20)33-16-32-22/h5-11,17-18,24,30H,12-16H2,1-4H3/b6-5+/t17-,18+,24-/m0/s1
InChIKeyRIYOKFYBASFFQM-YODBPKAKSA-N
MW467.57 g/mol
LogP3.20
Rot. Bonds7

About (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54619973) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

Compound Name(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID54619973
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESC/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2
InChIInChI=1S/C26H33N3O5/c1-5-6-19-9-21-25(27-11-19)34-24(17(2)12-29(26(21)31)18(3)15-30)14-28(4)13-20-7-8-22-23(10-20)33-16-32-22/h5-11,17-18,24,30H,12-16H2,1-4H3/b6-5+/t17-,18+,24-/m0/s1
InChIKeyRIYOKFYBASFFQM-YODBPKAKSA-N
XLogP3.20
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one with MolForge

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Related Compounds

(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54622764
(2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54622767
N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54626740
(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54620466
3-[[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 54618237
(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54619190
(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54629357
N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide
CID 54622713
N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-phenylacetamide
CID 54622709
3-cyclopentyl-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
CID 54623662
3-fluoro-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
CID 54620139
3-fluoro-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
CID 54620097

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The IUPAC name of (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54619973) is (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.
What is the SMILES notation for (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The canonical SMILES for (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc3c(c1)OCO3)O2.
What is the InChIKey of (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The InChIKey is RIYOKFYBASFFQM-YODBPKAKSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-5-6-19-9-21-25(27-11-19)34-24(17(2)12-29(26(21)31)18(3)15-30)14-28(4)13-20-7-8-22-23(10-20)33-16-32-22/h5-11,17-18,24,30H,12-16H2,1-4H3/b6-5+/t17-,18+,24-/m0/s1.
What are the key properties of (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 467.57 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54619973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).