(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

C29H34FN3O3 — CID 44505682

IUPAC(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
SMILESCc1cccc(CN(C)C[C@@H]2Oc3ncc(-c4cccc(F)c4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)c1
InChIInChI=1S/C29H34FN3O3/c1-19-7-5-8-22(11-19)16-32(4)17-27-20(2)15-33(21(3)18-34)29(35)26-13-24(14-31-28(26)36-27)23-9-6-10-25(30)12-23/h5-14,20-21,27,34H,15-18H2,1-4H3/t20-,21+,27-/m0/s1
InChIKeyVHCKPSYFTVBYCQ-ISCCLHIJSA-N
MW491.61 g/mol
LogP4.55
Rot. Bonds7

About (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

(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 (PubChem CID 44505682) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44505682
Molecular FormulaC29H34FN3O3
Molecular Weight491.61 g/mol
Exact Mass491.26
IUPAC Name(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
SMILESCc1cccc(CN(C)C[C@@H]2Oc3ncc(-c4cccc(F)c4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)c1
InChIInChI=1S/C29H34FN3O3/c1-19-7-5-8-22(11-19)16-32(4)17-27-20(2)15-33(21(3)18-34)29(35)26-13-24(14-31-28(26)36-27)23-9-6-10-25(30)12-23/h5-14,20-21,27,34H,15-18H2,1-4H3/t20-,21+,27-/m0/s1
InChIKeyVHCKPSYFTVBYCQ-ISCCLHIJSA-N
XLogP4.55
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(2R,3S)-8-(3-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 54619132
(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)-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-[[(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
(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-(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
(2S,3S)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(oxan-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54619773
(2R,3S)-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 44617724
(2S,3S)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54630591
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(CN(C)C[C@@H]2Oc3ncc(-c4cccc(F)c4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)c1.
What is the InChIKey of (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?
The InChIKey is VHCKPSYFTVBYCQ-ISCCLHIJSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-19-7-5-8-22(11-19)16-32(4)17-27-20(2)15-33(21(3)18-34)29(35)26-13-24(14-31-28(26)36-27)23-9-6-10-25(30)12-23/h5-14,20-21,27,34H,15-18H2,1-4H3/t20-,21+,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.61 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44505682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).