ethyl 4-(3-butoxy-1,2-benzoxazol-6-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate

C21H23N3O5 — CID 166887063

IUPACethyl 4-(3-butoxy-1,2-benzoxazol-6-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate
SMILESCCCCOc1noc2cc(N3CCOc4cc(C(=O)OCC)cnc43)ccc12
InChIInChI=1S/C21H23N3O5/c1-3-5-9-28-20-16-7-6-15(12-17(16)29-23-20)24-8-10-27-18-11-14(13-22-19(18)24)21(25)26-4-2/h6-7,11-13H,3-5,8-10H2,1-2H3
InChIKeyILSVTKYCNRISKT-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.11
Rot. Bonds7

About ethyl 4-(3-butoxy-1,2-benzoxazol-6-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate

ethyl 4-(3-butoxy-1,2-benzoxazol-6-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate (PubChem CID 166887063) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 4-(3-butoxy-1,2-benzoxazol-6-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-butoxy-1,2-benzoxazol-6-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate
PubChem CID166887063
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Nameethyl 4-(3-butoxy-1,2-benzoxazol-6-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate
SMILESCCCCOc1noc2cc(N3CCOc4cc(C(=O)OCC)cnc43)ccc12
InChIInChI=1S/C21H23N3O5/c1-3-5-9-28-20-16-7-6-15(12-17(16)29-23-20)24-8-10-27-18-11-14(13-22-19(18)24)21(25)26-4-2/h6-7,11-13H,3-5,8-10H2,1-2H3
InChIKeyILSVTKYCNRISKT-UHFFFAOYSA-N
XLogP4.11
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-(3-butoxy-1,2-benzoxazol-6-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate
CID 154642581
diethyl 3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4,8-dicarboxylate
CID 122445494
ethyl 8-(2-ethyl-1-oxo-3H-isoindol-5-yl)-6,7-dihydro-5H-1,8-naphthyridine-3-carboxylate
CID 154994092
1-[4-[7-(4,4-dimethylcyclohexanecarbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-ethylphenyl]-2-methylpropan-1-one
CID 166886708
ethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate
CID 23258988
5-ethoxycarbonyl-3-propoxypyridine-2-carboxylic acid
CID 22923831
3-methyl-5-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 166887089
ethyl 4-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]benzoate
CID 142694824
ethyl 2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-7-carboxylate
CID 131337609
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
ethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
CID 23516698

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-butoxy-1,2-benzoxazol-6-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate?
The IUPAC name of ethyl 4-(3-butoxy-1,2-benzoxazol-6-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate (CID 166887063) is ethyl 4-(3-butoxy-1,2-benzoxazol-6-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate.
What is the SMILES notation for ethyl 4-(3-butoxy-1,2-benzoxazol-6-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate?
The canonical SMILES for ethyl 4-(3-butoxy-1,2-benzoxazol-6-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate is CCCCOc1noc2cc(N3CCOc4cc(C(=O)OCC)cnc43)ccc12.
What is the InChIKey of ethyl 4-(3-butoxy-1,2-benzoxazol-6-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate?
The InChIKey is ILSVTKYCNRISKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-3-5-9-28-20-16-7-6-15(12-17(16)29-23-20)24-8-10-27-18-11-14(13-22-19(18)24)21(25)26-4-2/h6-7,11-13H,3-5,8-10H2,1-2H3.
What are the key properties of ethyl 4-(3-butoxy-1,2-benzoxazol-6-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate?
ethyl 4-(3-butoxy-1,2-benzoxazol-6-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-butoxy-1,2-benzoxazol-6-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylate is sourced from PubChem (CID 166887063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).