dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate

C21H23FN2O4 — CID 168649420

IUPACdimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(F)c2N2CCCCC2)C=CC=C1
InChIInChI=1S/C21H23FN2O4/c1-27-20(25)15-9-4-7-14-24(18(15)21(26)28-2)17-11-8-10-16(22)19(17)23-12-5-3-6-13-23/h4,7-11,14H,3,5-6,12-13H2,1-2H3
InChIKeyJRUUENDSPGPPAO-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.31
Rot. Bonds4

About dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168649420) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate
PubChem CID168649420
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Namedimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(F)c2N2CCCCC2)C=CC=C1
InChIInChI=1S/C21H23FN2O4/c1-27-20(25)15-9-4-7-14-24(18(15)21(26)28-2)17-11-8-10-16(22)19(17)23-12-5-3-6-13-23/h4,7-11,14H,3,5-6,12-13H2,1-2H3
InChIKeyJRUUENDSPGPPAO-UHFFFAOYSA-N
XLogP3.31
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(3-chloro-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168646982
dimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648724
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168647555
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168650157
dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168649797
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168650129
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate
CID 168648057
dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168649886

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate (CID 168649420) is dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(F)c2N2CCCCC2)C=CC=C1.
What is the InChIKey of dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is JRUUENDSPGPPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-27-20(25)15-9-4-7-14-24(18(15)21(26)28-2)17-11-8-10-16(22)19(17)23-12-5-3-6-13-23/h4,7-11,14H,3,5-6,12-13H2,1-2H3.
What are the key properties of dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 386.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).