methyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate

C16H17F2N3O2 — CID 169264265

IUPACmethyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate
SMILESCOC(=O)c1nc2ccccc2nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C16H17F2N3O2/c1-23-15(22)13-14(20-12-6-3-2-5-11(12)19-13)21-9-4-7-16(17,18)8-10-21/h2-3,5-6H,4,7-10H2,1H3
InChIKeyPDJBFBUHLURGMW-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.04
Rot. Bonds2

About methyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate

methyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate (PubChem CID 169264265) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate
PubChem CID169264265
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Namemethyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate
SMILESCOC(=O)c1nc2ccccc2nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C16H17F2N3O2/c1-23-15(22)13-14(20-12-6-3-2-5-11(12)19-13)21-9-4-7-16(17,18)8-10-21/h2-3,5-6H,4,7-10H2,1H3
InChIKeyPDJBFBUHLURGMW-UHFFFAOYSA-N
XLogP3.04
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid
CID 169264551
methyl 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50765078
2-(4,4-difluoroazepan-1-yl)-3-methylquinoline
CID 170369363
benzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate
CID 169264201
methyl 6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate
CID 146525996
methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)-3-methylpyrazine-2-carboxylate
CID 178088282
methyl 2-(4,4-difluoroazepan-1-yl)-4,5-dimethylpyridine-3-carboxylate
CID 169124268
methyl 3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)quinoxaline-2-carboxylate
CID 50765071
2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid
CID 169264563
methyl 6-but-3-enyl-2-(4,4-difluoroazepan-1-yl)pyridine-3-carboxylate
CID 169124821
methyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate
CID 170312236
propan-2-yl 3-(4-phenylpiperazin-1-yl)quinoxaline-2-carboxylate
CID 50765135

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate?
The IUPAC name of methyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate (CID 169264265) is methyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate.
What is the SMILES notation for methyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate?
The canonical SMILES for methyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate is COC(=O)c1nc2ccccc2nc1N1CCCC(F)(F)CC1.
What is the InChIKey of methyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate?
The InChIKey is PDJBFBUHLURGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-23-15(22)13-14(20-12-6-3-2-5-11(12)19-13)21-9-4-7-16(17,18)8-10-21/h2-3,5-6H,4,7-10H2,1H3.
What are the key properties of methyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate?
methyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 3.04, 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)quinoxaline-2-carboxylate is sourced from PubChem (CID 169264265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).