2-(dimethylamino)-N-[[(2R,3S)-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

C25H33FN4O4 — CID 54623329

IUPAC2-(dimethylamino)-N-[[(2R,3S)-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
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)CN(C)C
InChIInChI=1S/C25H33FN4O4/c1-16-12-30(17(2)15-31)25(33)20-10-18(19-8-6-7-9-21(19)26)11-27-24(20)34-22(16)13-29(5)23(32)14-28(3)4/h6-11,16-17,22,31H,12-15H2,1-5H3/t16-,17-,22-/m0/s1
InChIKeyIUMHMOSHTURUPU-HOIFWPIMSA-N
MW472.56 g/mol
LogP2.13
Rot. Bonds7

About 2-(dimethylamino)-N-[[(2R,3S)-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

2-(dimethylamino)-N-[[(2R,3S)-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 (PubChem CID 54623329) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[[(2R,3S)-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.

Molecular Properties

Compound Name2-(dimethylamino)-N-[[(2R,3S)-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
PubChem CID54623329
Molecular FormulaC25H33FN4O4
Molecular Weight472.56 g/mol
Exact Mass472.25
IUPAC Name2-(dimethylamino)-N-[[(2R,3S)-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
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)CN(C)C
InChIInChI=1S/C25H33FN4O4/c1-16-12-30(17(2)15-31)25(33)20-10-18(19-8-6-7-9-21(19)26)11-27-24(20)34-22(16)13-29(5)23(32)14-28(3)4/h6-11,16-17,22,31H,12-15H2,1-5H3/t16-,17-,22-/m0/s1
InChIKeyIUMHMOSHTURUPU-HOIFWPIMSA-N
XLogP2.13
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(dimethylamino)-N-[[(2R,3S)-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 with MolForge

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Related Compounds

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
(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
N-[[(2S,3S)-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]-2-methoxy-N-methylacetamide
CID 54619989
2-(dimethylamino)-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(2-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54620757
2-(dimethylamino)-N-[[(2R,3S)-8-(4-fluorophenyl)-5-[(2R)-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 54626398
2-(dimethylamino)-N-[[(2R,3R)-8-(4-fluorophenyl)-5-[(2R)-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 54626396
2-(dimethylamino)-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54620120
N-[[(2R,3S)-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-methylcyclohexanecarboxamide
CID 54627771
1-[[(2S,3S)-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]-1-methyl-3-propylurea
CID 54619609
(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,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
2-(dimethylamino)-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54623573

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[[(2R,3S)-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?
The IUPAC name of 2-(dimethylamino)-N-[[(2R,3S)-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 54623329) is 2-(dimethylamino)-N-[[(2R,3S)-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.
What is the SMILES notation for 2-(dimethylamino)-N-[[(2R,3S)-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?
The canonical SMILES for 2-(dimethylamino)-N-[[(2R,3S)-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 is C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C(=O)CN(C)C.
What is the InChIKey of 2-(dimethylamino)-N-[[(2R,3S)-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?
The InChIKey is IUMHMOSHTURUPU-HOIFWPIMSA-N. The full InChI is InChI=1S/C25H33FN4O4/c1-16-12-30(17(2)15-31)25(33)20-10-18(19-8-6-7-9-21(19)26)11-27-24(20)34-22(16)13-29(5)23(32)14-28(3)4/h6-11,16-17,22,31H,12-15H2,1-5H3/t16-,17-,22-/m0/s1.
What are the key properties of 2-(dimethylamino)-N-[[(2R,3S)-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?
2-(dimethylamino)-N-[[(2R,3S)-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 has a molecular weight of 472.56 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[[(2R,3S)-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 is sourced from PubChem (CID 54623329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).