[(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

C20H18FN5O4 — CID 163681509

IUPAC[(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
SMILESCn1nnc(-c2ccc3c(n2)OCC(=O)N3)c1CC(=O)O[C@H](CF)c1ccccc1
InChIInChI=1S/C20H18FN5O4/c1-26-15(9-18(28)30-16(10-21)12-5-3-2-4-6-12)19(24-25-26)13-7-8-14-20(23-13)29-11-17(27)22-14/h2-8,16H,9-11H2,1H3,(H,22,27)/t16-/m1/s1
InChIKeyJLFQVRVOQQJYKJ-MRXNPFEDSA-N
MW411.39 g/mol
LogP2.00
Rot. Bonds6

About [(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

[(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 (PubChem CID 163681509) has the molecular formula C20H18FN5O4 and a molecular weight of 411.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163681509
Molecular FormulaC20H18FN5O4
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name[(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
SMILESCn1nnc(-c2ccc3c(n2)OCC(=O)N3)c1CC(=O)O[C@H](CF)c1ccccc1
InChIInChI=1S/C20H18FN5O4/c1-26-15(9-18(28)30-16(10-21)12-5-3-2-4-6-12)19(24-25-26)13-7-8-14-20(23-13)29-11-17(27)22-14/h2-8,16H,9-11H2,1H3,(H,22,27)/t16-/m1/s1
InChIKeyJLFQVRVOQQJYKJ-MRXNPFEDSA-N
XLogP2.00
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Launch Full Analysis

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
Propan-2-yl 1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 138685010
trans-propan-2-yl (1R,3S)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 138719951
propan-2-yl (1R)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 146595994
[(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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cn1nnc(-c2ccc3c(n2)OCC(=O)N3)c1CC(=O)O[C@H](CF)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is JLFQVRVOQQJYKJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18FN5O4/c1-26-15(9-18(28)30-16(10-21)12-5-3-2-4-6-12)19(24-25-26)13-7-8-14-20(23-13)29-11-17(27)22-14/h2-8,16H,9-11H2,1H3,(H,22,27)/t16-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 411.39 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163681509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).