1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate

C20H17F2N5O4 — CID 163740204

IUPAC1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
SMILESCC(OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(F)ccc1F
InChIInChI=1S/C20H17F2N5O4/c1-10(12-7-11(21)3-4-13(12)22)31-18(29)8-16-19(25-26-27(16)2)14-5-6-15-20(24-14)30-9-17(28)23-15/h3-7,10H,8-9H2,1-2H3,(H,23,28)
InChIKeyLLKVVPKGWIXSIZ-UHFFFAOYSA-N
MW429.38 g/mol
LogP2.33
Rot. Bonds5

About 1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate

1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate (PubChem CID 163740204) has the molecular formula C20H17F2N5O4 and a molecular weight of 429.38 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
PubChem CID163740204
Molecular FormulaC20H17F2N5O4
Molecular Weight429.38 g/mol
Exact Mass429.12
IUPAC Name1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
SMILESCC(OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(F)ccc1F
InChIInChI=1S/C20H17F2N5O4/c1-10(12-7-11(21)3-4-13(12)22)31-18(29)8-16-19(25-26-27(16)2)14-5-6-15-20(24-14)30-9-17(28)23-15/h3-7,10H,8-9H2,1-2H3,(H,23,28)
InChIKeyLLKVVPKGWIXSIZ-UHFFFAOYSA-N
XLogP2.33
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate with MolForge

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Related Compounds

[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(oxolan-2-yl)methanone
CID 146469031
[(1S)-2,2-difluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 159606187
3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazole-4-carboxylic acid
CID 162494183
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
CID 163579770
[(1S)-2-fluoro-1-phenylethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
CID 163681509
1-(2,5-difluoro-4-pyridinyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
CID 163707489
[(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
CID 163740203
[(1S)-2-fluoro-1-phenylethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate
CID 166880353
[(1R)-1-(2,5-difluorophenyl)ethyl] N-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]carbamate
CID 169999526
[3-methyl-5-[2-oxo-3-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-6-yl]triazol-4-yl] carbamate
CID 175397905
[2-[[3-(4-fluorophenyl)-5-methyltriazol-4-yl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(oxetan-2-yl)methanone
CID 175522387
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
CID 163579771

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?
The IUPAC name of 1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate (CID 163740204) is 1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate.
What is the SMILES notation for 1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?
The canonical SMILES for 1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate is CC(OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)nnn1C)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?
The InChIKey is LLKVVPKGWIXSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O4/c1-10(12-7-11(21)3-4-13(12)22)31-18(29)8-16-19(25-26-27(16)2)14-5-6-15-20(24-14)30-9-17(28)23-15/h3-7,10H,8-9H2,1-2H3,(H,23,28).
What are the key properties of 1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate?
1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate has a molecular weight of 429.38 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)ethyl 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate is sourced from PubChem (CID 163740204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).