[(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate

C18H18F2N2O3 — CID 167526641

IUPAC[(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate
SMILESCC(=O)OCc1nc2c(cc1Cc1ccc(F)cc1F)N[C@@H](C)CO2
InChIInChI=1S/C18H18F2N2O3/c1-10-8-25-18-16(21-10)6-13(17(22-18)9-24-11(2)23)5-12-3-4-14(19)7-15(12)20/h3-4,6-7,10,21H,5,8-9H2,1-2H3/t10-/m0/s1
InChIKeyRBOYTQCVNGFQEF-JTQLQIEISA-N
MW348.35 g/mol
LogP3.21
Rot. Bonds4

About [(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate

[(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate (PubChem CID 167526641) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is [(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate.

Molecular Properties

Compound Name[(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate
PubChem CID167526641
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Name[(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate
SMILESCC(=O)OCc1nc2c(cc1Cc1ccc(F)cc1F)N[C@@H](C)CO2
InChIInChI=1S/C18H18F2N2O3/c1-10-8-25-18-16(21-10)6-13(17(22-18)9-24-11(2)23)5-12-3-4-14(19)7-15(12)20/h3-4,6-7,10,21H,5,8-9H2,1-2H3/t10-/m0/s1
InChIKeyRBOYTQCVNGFQEF-JTQLQIEISA-N
XLogP3.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate with MolForge

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Related Compounds

[(2S)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methanol
CID 175915910
(2S)-7-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxamide
CID 167526990
[(2S)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl] N-tert-butylcarbamate
CID 175410882
[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-[7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methanone
CID 174053451
1-cyclopropyl-2-(2,4-difluorophenyl)ethanone
CID 23138773
2-(2,4-difluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
CID 116749232
1-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,4-difluorophenyl)ethanone
CID 102783621
tert-butyl (2R,5S)-4-[2-[(2S)-6-(acetyloxymethyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R,6R)-2,4,6-trimethylpiperazin-1-yl]methyl]piperazine-1-carboxylate
CID 167526471
2-(2,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)ethanone
CID 64740615
methyl 5-acetyl-2-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696605
2-(2,4-difluorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 110488908
2-[(2,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118471832

Frequently Asked Questions

What is the IUPAC name of [(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate?
The IUPAC name of [(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate (CID 167526641) is [(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate.
What is the SMILES notation for [(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate?
The canonical SMILES for [(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate is CC(=O)OCc1nc2c(cc1Cc1ccc(F)cc1F)N[C@@H](C)CO2.
What is the InChIKey of [(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate?
The InChIKey is RBOYTQCVNGFQEF-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18F2N2O3/c1-10-8-25-18-16(21-10)6-13(17(22-18)9-24-11(2)23)5-12-3-4-14(19)7-15(12)20/h3-4,6-7,10,21H,5,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate?
[(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate has a molecular weight of 348.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-7-[(2,4-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl]methyl acetate is sourced from PubChem (CID 167526641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).