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

C28H32FN3O3 — CID 54628057

IUPAC(2R,3R)-2-[[benzyl(methyl)amino]methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C28H32FN3O3/c1-19-15-32(20(2)18-33)28(34)24-13-22(23-11-7-8-12-25(23)29)14-30-27(24)35-26(19)17-31(3)16-21-9-5-4-6-10-21/h4-14,19-20,26,33H,15-18H2,1-3H3/t19-,20-,26+/m1/s1
InChIKeyUFTAWPWKUOWBOI-KYTVRQNUSA-N
MW477.58 g/mol
LogP4.24
Rot. Bonds7

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

(2R,3R)-2-[[benzyl(methyl)amino]methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54628057) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is (2R,3R)-2-[[benzyl(methyl)amino]methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

Compound Name(2R,3R)-2-[[benzyl(methyl)amino]methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID54628057
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name(2R,3R)-2-[[benzyl(methyl)amino]methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C28H32FN3O3/c1-19-15-32(20(2)18-33)28(34)24-13-22(23-11-7-8-12-25(23)29)14-30-27(24)35-26(19)17-31(3)16-21-9-5-4-6-10-21/h4-14,19-20,26,33H,15-18H2,1-3H3/t19-,20-,26+/m1/s1
InChIKeyUFTAWPWKUOWBOI-KYTVRQNUSA-N
XLogP4.24
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
(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
(2R,3S)-2-[(dimethylamino)methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54622191
(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
(2R,3S)-2-[[(3-fluorophenyl)methyl-methylamino]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 54626917
N-[[(2S,3R)-8-(2-fluorophenyl)-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 54624367
(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
(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,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54625612
(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(2-methylphenyl)-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54625610
(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54626772
(2R,3S)-2-[[benzyl(methyl)amino]methyl]-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54629196

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[[benzyl(methyl)amino]methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The IUPAC name of (2R,3R)-2-[[benzyl(methyl)amino]methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54628057) is (2R,3R)-2-[[benzyl(methyl)amino]methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.
What is the SMILES notation for (2R,3R)-2-[[benzyl(methyl)amino]methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The canonical SMILES for (2R,3R)-2-[[benzyl(methyl)amino]methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-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(-c3ccccc3F)cnc2O[C@H]1CN(C)Cc1ccccc1.
What is the InChIKey of (2R,3R)-2-[[benzyl(methyl)amino]methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The InChIKey is UFTAWPWKUOWBOI-KYTVRQNUSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-19-15-32(20(2)18-33)28(34)24-13-22(23-11-7-8-12-25(23)29)14-30-27(24)35-26(19)17-31(3)16-21-9-5-4-6-10-21/h4-14,19-20,26,33H,15-18H2,1-3H3/t19-,20-,26+/m1/s1.
What are the key properties of (2R,3R)-2-[[benzyl(methyl)amino]methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
(2R,3R)-2-[[benzyl(methyl)amino]methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 477.58 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[[benzyl(methyl)amino]methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54628057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).