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

C28H36FN3O3 — CID 54621029

IUPAC(2S,3R)-8-(cyclohexen-1-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-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(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1
InChIInChI=1S/C28H36FN3O3/c1-19-15-32(20(2)18-33)28(34)25-13-23(22-9-5-4-6-10-22)14-30-27(25)35-26(19)17-31(3)16-21-8-7-11-24(29)12-21/h7-9,11-14,19-20,26,33H,4-6,10,15-18H2,1-3H3/t19-,20-,26-/m1/s1
InChIKeyAVFCLOVKAROERI-XMERXJNXSA-N
MW481.61 g/mol
LogP4.53
Rot. Bonds7

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

(2S,3R)-8-(cyclohexen-1-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54621029) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is (2S,3R)-8-(cyclohexen-1-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-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(2S,3R)-8-(cyclohexen-1-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID54621029
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name(2S,3R)-8-(cyclohexen-1-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-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(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1
InChIInChI=1S/C28H36FN3O3/c1-19-15-32(20(2)18-33)28(34)25-13-23(22-9-5-4-6-10-22)14-30-27(25)35-26(19)17-31(3)16-21-8-7-11-24(29)12-21/h7-9,11-14,19-20,26,33H,4-6,10,15-18H2,1-3H3/t19-,20-,26-/m1/s1
InChIKeyAVFCLOVKAROERI-XMERXJNXSA-N
XLogP4.53
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-8-(cyclohexen-1-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-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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Launch Full Analysis

Related Compounds

(2S,3S)-8-(cyclohexen-1-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54621027
(2S,3R)-8-(cyclopenten-1-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54630815
(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)-8-(cyclohexen-1-yl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54623076
(2R,3R)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54623073
4-[[[(2S,3R)-8-(cyclohexen-1-yl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
CID 54619085
(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
(2R,3S)-8-(cyclopenten-1-yl)-5-[(2S)-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 54630698
(2S,3S)-8-(cyclopenten-1-yl)-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 54630691
1-[[(2S,3S)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-fluorophenyl)-1-methylurea
CID 54630873
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-8-(cyclohexen-1-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-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 (2S,3R)-8-(cyclohexen-1-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54621029) is (2S,3R)-8-(cyclohexen-1-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-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 (2S,3R)-8-(cyclohexen-1-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-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 (2S,3R)-8-(cyclohexen-1-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-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(C3=CCCCC3)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1.
What is the InChIKey of (2S,3R)-8-(cyclohexen-1-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The InChIKey is AVFCLOVKAROERI-XMERXJNXSA-N. The full InChI is InChI=1S/C28H36FN3O3/c1-19-15-32(20(2)18-33)28(34)25-13-23(22-9-5-4-6-10-22)14-30-27(25)35-26(19)17-31(3)16-21-8-7-11-24(29)12-21/h7-9,11-14,19-20,26,33H,4-6,10,15-18H2,1-3H3/t19-,20-,26-/m1/s1.
What are the key properties of (2S,3R)-8-(cyclohexen-1-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
(2S,3R)-8-(cyclohexen-1-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-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 481.61 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-8-(cyclohexen-1-yl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-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 54621029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).