methyl 6-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]pyridine-2-carboxylate

C21H22FN3O4 — CID 67122930

IUPACmethyl 6-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(NC(=O)N2CCC3(CCc4ccc(F)cc4O3)CC2)n1
InChIInChI=1S/C21H22FN3O4/c1-28-19(26)16-3-2-4-18(23-16)24-20(27)25-11-9-21(10-12-25)8-7-14-5-6-15(22)13-17(14)29-21/h2-6,13H,7-12H2,1H3,(H,23,24,27)
InChIKeyGUSGRLNQGFGAOJ-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.40
Rot. Bonds2

About methyl 6-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]pyridine-2-carboxylate

methyl 6-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]pyridine-2-carboxylate (PubChem CID 67122930) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is methyl 6-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]pyridine-2-carboxylate
PubChem CID67122930
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Namemethyl 6-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(NC(=O)N2CCC3(CCc4ccc(F)cc4O3)CC2)n1
InChIInChI=1S/C21H22FN3O4/c1-28-19(26)16-3-2-4-18(23-16)24-20(27)25-11-9-21(10-12-25)8-7-14-5-6-15(22)13-17(14)29-21/h2-6,13H,7-12H2,1H3,(H,23,24,27)
InChIKeyGUSGRLNQGFGAOJ-UHFFFAOYSA-N
XLogP3.40
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]pyridine-2-carboxylate (CID 67122930) is methyl 6-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]pyridine-2-carboxylate is COC(=O)c1cccc(NC(=O)N2CCC3(CCc4ccc(F)cc4O3)CC2)n1.
What is the InChIKey of methyl 6-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]pyridine-2-carboxylate?
The InChIKey is GUSGRLNQGFGAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-28-19(26)16-3-2-4-18(23-16)24-20(27)25-11-9-21(10-12-25)8-7-14-5-6-15(22)13-17(14)29-21/h2-6,13H,7-12H2,1H3,(H,23,24,27).
What are the key properties of methyl 6-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]pyridine-2-carboxylate?
methyl 6-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]pyridine-2-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(7-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carbonyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 67122930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).