3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile

C25H32N4O3 — CID 54624203

IUPAC3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
SMILESCCCN(C)C[C@@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@H](C)CO)C[C@H]1C
InChIInChI=1S/C25H32N4O3/c1-5-9-28(4)15-23-17(2)14-29(18(3)16-30)25(31)22-11-21(13-27-24(22)32-23)20-8-6-7-19(10-20)12-26/h6-8,10-11,13,17-18,23,30H,5,9,14-16H2,1-4H3/t17-,18-,23+/m1/s1
InChIKeyMDFOQPGABQCORR-PNCHPQGNSA-N
MW436.56 g/mol
LogP3.18
Rot. Bonds7

About 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile

3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile (PubChem CID 54624203) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
PubChem CID54624203
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
SMILESCCCN(C)C[C@@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@H](C)CO)C[C@H]1C
InChIInChI=1S/C25H32N4O3/c1-5-9-28(4)15-23-17(2)14-29(18(3)16-30)25(31)22-11-21(13-27-24(22)32-23)20-8-6-7-19(10-20)12-26/h6-8,10-11,13,17-18,23,30H,5,9,14-16H2,1-4H3/t17-,18-,23+/m1/s1
InChIKeyMDFOQPGABQCORR-PNCHPQGNSA-N
XLogP3.18
TPSA89.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2R,3S)-8-(3-cyanophenyl)-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-methylacetamide
CID 54625190
N-[[(2S,3R)-8-(3-cyanophenyl)-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-methylacetamide
CID 54625187
N-[[(2S,3S)-8-(3-cyanophenyl)-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-methylacetamide
CID 54625189
3-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
CID 54627130
3-[(2S,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
CID 54622041
3-[(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
CID 54622048
3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
CID 46903465
3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
CID 54618107
(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54624615
(2R,3S)-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54623136
4-[(2S,3R)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile
CID 54628371
(2S,3S)-2-[(dimethylamino)methyl]-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54624607

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile?
The IUPAC name of 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile (CID 54624203) is 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile.
What is the SMILES notation for 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile?
The canonical SMILES for 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile is CCCN(C)C[C@@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@H](C)CO)C[C@H]1C.
What is the InChIKey of 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile?
The InChIKey is MDFOQPGABQCORR-PNCHPQGNSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-5-9-28(4)15-23-17(2)14-29(18(3)16-30)25(31)22-11-21(13-27-24(22)32-23)20-8-6-7-19(10-20)12-26/h6-8,10-11,13,17-18,23,30H,5,9,14-16H2,1-4H3/t17-,18-,23+/m1/s1.
What are the key properties of 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile?
3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile has a molecular weight of 436.56 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propyl)amino]methyl]-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-8-yl]benzonitrile is sourced from PubChem (CID 54624203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).