methyl 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]pyridine-3-carboxylate

C20H15ClFN3O3 — CID 164546080

IUPACmethyl 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1
InChIInChI=1S/C20H15ClFN3O3/c1-27-20(26)12-6-11(9-23-10-12)14-8-17(15-7-13(21)2-3-16(15)22)25-19-18(14)28-5-4-24-19/h2-3,6-10H,4-5H2,1H3,(H,24,25)
InChIKeyLVMMVVUQVAEIDM-UHFFFAOYSA-N
MW399.81 g/mol
LogP4.19
Rot. Bonds3

About methyl 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]pyridine-3-carboxylate

methyl 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]pyridine-3-carboxylate (PubChem CID 164546080) has the molecular formula C20H15ClFN3O3 and a molecular weight of 399.81 g/mol. Its IUPAC name is methyl 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]pyridine-3-carboxylate
PubChem CID164546080
Molecular FormulaC20H15ClFN3O3
Molecular Weight399.81 g/mol
Exact Mass399.08
IUPAC Namemethyl 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1
InChIInChI=1S/C20H15ClFN3O3/c1-27-20(26)12-6-11(9-23-10-12)14-8-17(15-7-13(21)2-3-16(15)22)25-19-18(14)28-5-4-24-19/h2-3,6-10H,4-5H2,1H3,(H,24,25)
InChIKeyLVMMVVUQVAEIDM-UHFFFAOYSA-N
XLogP4.19
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]pyridine-3-carboxylate (CID 164546080) is methyl 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]pyridine-3-carboxylate is COC(=O)c1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1.
What is the InChIKey of methyl 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]pyridine-3-carboxylate?
The InChIKey is LVMMVVUQVAEIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O3/c1-27-20(26)12-6-11(9-23-10-12)14-8-17(15-7-13(21)2-3-16(15)22)25-19-18(14)28-5-4-24-19/h2-3,6-10H,4-5H2,1H3,(H,24,25).
What are the key properties of methyl 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]pyridine-3-carboxylate?
methyl 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]pyridine-3-carboxylate has a molecular weight of 399.81 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]pyridine-3-carboxylate is sourced from PubChem (CID 164546080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).