(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

C28H33N3O3 — CID 54625094

IUPAC(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
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ncc(-c3ccccc3)cc2C1=O
InChIInChI=1S/C28H33N3O3/c1-20-16-31(21(2)19-32)28(33)25-14-24(23-12-8-5-9-13-23)15-29-27(25)34-26(20)18-30(3)17-22-10-6-4-7-11-22/h4-15,20-21,26,32H,16-19H2,1-3H3/t20-,21+,26+/m0/s1
InChIKeyUNHBRFZZYMPZGF-LZCXECNNSA-N
MW459.59 g/mol
LogP4.10
Rot. Bonds7

About (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

(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 (PubChem CID 54625094) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54625094
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name(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
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ncc(-c3ccccc3)cc2C1=O
InChIInChI=1S/C28H33N3O3/c1-20-16-31(21(2)19-32)28(33)25-14-24(23-12-8-5-9-13-23)15-29-27(25)34-26(20)18-30(3)17-22-10-6-4-7-11-22/h4-15,20-21,26,32H,16-19H2,1-3H3/t20-,21+,26+/m0/s1
InChIKeyUNHBRFZZYMPZGF-LZCXECNNSA-N
XLogP4.10
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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)-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,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
(2S,3S)-2-[(dimethylamino)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 54624394
(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54625632
(2S,3R)-2-[[cyclopropylmethyl(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 54625552
(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
(2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54622767
(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54622764
(2R,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 44505682
(2S,3R)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54629815

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ncc(-c3ccccc3)cc2C1=O.
What is the InChIKey of (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?
The InChIKey is UNHBRFZZYMPZGF-LZCXECNNSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-20-16-31(21(2)19-32)28(33)25-14-24(23-12-8-5-9-13-23)15-29-27(25)34-26(20)18-30(3)17-22-10-6-4-7-11-22/h4-15,20-21,26,32H,16-19H2,1-3H3/t20-,21+,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 459.59 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54625094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).