methyl 3-(4,4-difluoroazepan-1-yl)-5,6-dimethylpyridazine-4-carboxylate

C14H19F2N3O2 — CID 169124226

IUPACmethyl 3-(4,4-difluoroazepan-1-yl)-5,6-dimethylpyridazine-4-carboxylate
SMILESCOC(=O)c1c(N2CCCC(F)(F)CC2)nnc(C)c1C
InChIInChI=1S/C14H19F2N3O2/c1-9-10(2)17-18-12(11(9)13(20)21-3)19-7-4-5-14(15,16)6-8-19/h4-8H2,1-3H3
InChIKeyXDVHQTFMTRQENH-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.51
Rot. Bonds2

About methyl 3-(4,4-difluoroazepan-1-yl)-5,6-dimethylpyridazine-4-carboxylate

methyl 3-(4,4-difluoroazepan-1-yl)-5,6-dimethylpyridazine-4-carboxylate (PubChem CID 169124226) has the molecular formula C14H19F2N3O2 and a molecular weight of 299.32 g/mol. Its IUPAC name is methyl 3-(4,4-difluoroazepan-1-yl)-5,6-dimethylpyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4,4-difluoroazepan-1-yl)-5,6-dimethylpyridazine-4-carboxylate
PubChem CID169124226
Molecular FormulaC14H19F2N3O2
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Namemethyl 3-(4,4-difluoroazepan-1-yl)-5,6-dimethylpyridazine-4-carboxylate
SMILESCOC(=O)c1c(N2CCCC(F)(F)CC2)nnc(C)c1C
InChIInChI=1S/C14H19F2N3O2/c1-9-10(2)17-18-12(11(9)13(20)21-3)19-7-4-5-14(15,16)6-8-19/h4-8H2,1-3H3
InChIKeyXDVHQTFMTRQENH-UHFFFAOYSA-N
XLogP2.51
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,4-difluoroazepan-1-yl)-5,6-dimethylpyridazine-4-carboxylate?
The IUPAC name of methyl 3-(4,4-difluoroazepan-1-yl)-5,6-dimethylpyridazine-4-carboxylate (CID 169124226) is methyl 3-(4,4-difluoroazepan-1-yl)-5,6-dimethylpyridazine-4-carboxylate.
What is the SMILES notation for methyl 3-(4,4-difluoroazepan-1-yl)-5,6-dimethylpyridazine-4-carboxylate?
The canonical SMILES for methyl 3-(4,4-difluoroazepan-1-yl)-5,6-dimethylpyridazine-4-carboxylate is COC(=O)c1c(N2CCCC(F)(F)CC2)nnc(C)c1C.
What is the InChIKey of methyl 3-(4,4-difluoroazepan-1-yl)-5,6-dimethylpyridazine-4-carboxylate?
The InChIKey is XDVHQTFMTRQENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2/c1-9-10(2)17-18-12(11(9)13(20)21-3)19-7-4-5-14(15,16)6-8-19/h4-8H2,1-3H3.
What are the key properties of methyl 3-(4,4-difluoroazepan-1-yl)-5,6-dimethylpyridazine-4-carboxylate?
methyl 3-(4,4-difluoroazepan-1-yl)-5,6-dimethylpyridazine-4-carboxylate has a molecular weight of 299.32 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,4-difluoroazepan-1-yl)-5,6-dimethylpyridazine-4-carboxylate is sourced from PubChem (CID 169124226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).