(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C15H22BrN3O3 — CID 54619850

IUPAC(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCNC[C@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C15H22BrN3O3/c1-9-7-19(10(2)8-20)15(21)12-4-11(16)5-18-14(12)22-13(9)6-17-3/h4-5,9-10,13,17,20H,6-8H2,1-3H3/t9-,10+,13-/m1/s1
InChIKeyWOUSVQRWYFHTGE-GBIKHYSHSA-N
MW372.26 g/mol
LogP1.28
Rot. Bonds4

About (2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54619850) has the molecular formula C15H22BrN3O3 and a molecular weight of 372.26 g/mol. Its IUPAC name is (2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

Compound Name(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID54619850
Molecular FormulaC15H22BrN3O3
Molecular Weight372.26 g/mol
Exact Mass371.08
IUPAC Name(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCNC[C@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C15H22BrN3O3/c1-9-7-19(10(2)8-20)15(21)12-4-11(16)5-18-14(12)22-13(9)6-17-3/h4-5,9-10,13,17,20H,6-8H2,1-3H3/t9-,10+,13-/m1/s1
InChIKeyWOUSVQRWYFHTGE-GBIKHYSHSA-N
XLogP1.28
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-8-bromo-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 44506044
(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54618712
N-[[(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide
CID 54625025
N-[[(2R,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide
CID 46903808
N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54628147
4-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
CID 54621047
1-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-cyclohexyl-1-methylurea
CID 46904122
1-[[(2R,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea
CID 54618258
1-[[(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea
CID 54618178
(2S,3R)-8-(2-cyclohexylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54619254
(2R,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54623342
N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
CID 46904241

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The IUPAC name of (2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54619850) is (2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.
What is the SMILES notation for (2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The canonical SMILES for (2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is CNC[C@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@H]1C.
What is the InChIKey of (2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The InChIKey is WOUSVQRWYFHTGE-GBIKHYSHSA-N. The full InChI is InChI=1S/C15H22BrN3O3/c1-9-7-19(10(2)8-20)15(21)12-4-11(16)5-18-14(12)22-13(9)6-17-3/h4-5,9-10,13,17,20H,6-8H2,1-3H3/t9-,10+,13-/m1/s1.
What are the key properties of (2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 372.26 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54619850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).