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

C18H26BrN3O4 — CID 54625025

IUPACN-[[(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
SMILESCCC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C18H26BrN3O4/c1-5-16(24)21(4)9-15-11(2)8-22(12(3)10-23)18(25)14-6-13(19)7-20-17(14)26-15/h6-7,11-12,15,23H,5,8-10H2,1-4H3/t11-,12+,15-/m1/s1
InChIKeyIATBCRBLTWBEBV-TYNCELHUSA-N
MW428.33 g/mol
LogP1.93
Rot. Bonds5

About 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

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 (PubChem CID 54625025) has the molecular formula C18H26BrN3O4 and a molecular weight of 428.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID54625025
Molecular FormulaC18H26BrN3O4
Molecular Weight428.33 g/mol
Exact Mass427.11
IUPAC NameN-[[(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
SMILESCCC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C18H26BrN3O4/c1-5-16(24)21(4)9-15-11(2)8-22(12(3)10-23)18(25)14-6-13(19)7-20-17(14)26-15/h6-7,11-12,15,23H,5,8-10H2,1-4H3/t11-,12+,15-/m1/s1
InChIKeyIATBCRBLTWBEBV-TYNCELHUSA-N
XLogP1.93
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
(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
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
N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide
CID 54620110
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
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-methylpyridine-2-carboxamide
CID 46903914
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]-2-fluoro-N-methylbenzamide
CID 46903905
N-[[(2R,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-methyl-1,3-benzodioxole-5-carboxamide
CID 46903904
N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide
CID 54627578
N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide
CID 54627618

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N(C)C[C@H]1Oc2ncc(Br)cc2C(=O)N([C@@H](C)CO)C[C@H]1C.
What is the InChIKey of 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?
The InChIKey is IATBCRBLTWBEBV-TYNCELHUSA-N. The full InChI is InChI=1S/C18H26BrN3O4/c1-5-16(24)21(4)9-15-11(2)8-22(12(3)10-23)18(25)14-6-13(19)7-20-17(14)26-15/h6-7,11-12,15,23H,5,8-10H2,1-4H3/t11-,12+,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 428.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54625025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).