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

C27H32N4O3 — CID 54628781

IUPAC(2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C27H32N4O3/c1-19-15-31(20(2)18-32)27(33)24-12-23(22-10-7-11-28-13-22)14-29-26(24)34-25(19)17-30(3)16-21-8-5-4-6-9-21/h4-14,19-20,25,32H,15-18H2,1-3H3/t19-,20-,25-/m1/s1
InChIKeyMJPBHSNFDSRAID-UMEGOILYSA-N
MW460.58 g/mol
LogP3.50
Rot. Bonds7

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

(2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54628781) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

Compound Name(2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID54628781
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name(2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C27H32N4O3/c1-19-15-31(20(2)18-32)27(33)24-12-23(22-10-7-11-28-13-22)14-29-26(24)34-25(19)17-30(3)16-21-8-5-4-6-9-21/h4-14,19-20,25,32H,15-18H2,1-3H3/t19-,20-,25-/m1/s1
InChIKeyMJPBHSNFDSRAID-UMEGOILYSA-N
XLogP3.50
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54628782
(2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54625094
(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
(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54621381
(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54621848
(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54621849
(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54626661
(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54626660
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,3S)-8-(cyclopenten-1-yl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54620306
(2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54630517

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The IUPAC name of (2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54628781) is (2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.
What is the SMILES notation for (2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The canonical SMILES for (2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccnc3)cnc2O[C@@H]1CN(C)Cc1ccccc1.
What is the InChIKey of (2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The InChIKey is MJPBHSNFDSRAID-UMEGOILYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-19-15-31(20(2)18-32)27(33)24-12-23(22-10-7-11-28-13-22)14-29-26(24)34-25(19)17-30(3)16-21-8-5-4-6-9-21/h4-14,19-20,25,32H,15-18H2,1-3H3/t19-,20-,25-/m1/s1.
What are the key properties of (2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
(2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 460.58 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-pyridin-3-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54628781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).