methyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate

C17H22F2N2O2 — CID 169124821

IUPACmethyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate
SMILESC=CCCc1ccc(C(=O)OC)c(N2CCCC(F)(F)CC2)n1
InChIInChI=1S/C17H22F2N2O2/c1-3-4-6-13-7-8-14(16(22)23-2)15(20-13)21-11-5-9-17(18,19)10-12-21/h3,7-8H,1,4-6,9-12H2,2H3
InChIKeyCJMSRVKEOQXGFR-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.61
Rot. Bonds5

About methyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate

methyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate (PubChem CID 169124821) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is methyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate
PubChem CID169124821
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namemethyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate
SMILESC=CCCc1ccc(C(=O)OC)c(N2CCCC(F)(F)CC2)n1
InChIInChI=1S/C17H22F2N2O2/c1-3-4-6-13-7-8-14(16(22)23-2)15(20-13)21-11-5-9-17(18,19)10-12-21/h3,7-8H,1,4-6,9-12H2,2H3
InChIKeyCJMSRVKEOQXGFR-UHFFFAOYSA-N
XLogP3.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate (CID 169124821) is methyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate is C=CCCc1ccc(C(=O)OC)c(N2CCCC(F)(F)CC2)n1.
What is the InChIKey of methyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate?
The InChIKey is CJMSRVKEOQXGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c1-3-4-6-13-7-8-14(16(22)23-2)15(20-13)21-11-5-9-17(18,19)10-12-21/h3,7-8H,1,4-6,9-12H2,2H3.
What are the key properties of methyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate?
methyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate has a molecular weight of 324.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 169124821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).