dimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate

C21H23FN2O5 — CID 168648724

IUPACdimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cccc2N2CCC(O)CC2)C=CC=C1
InChIInChI=1S/C21H23FN2O5/c1-28-20(26)15-6-3-4-11-24(18(15)21(27)29-2)19-16(22)7-5-8-17(19)23-12-9-14(25)10-13-23/h3-8,11,14,25H,9-10,12-13H2,1-2H3
InChIKeyUCFDLTFJCNDLEE-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.28
Rot. Bonds4

About dimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648724) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is dimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168648724
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Namedimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cccc2N2CCC(O)CC2)C=CC=C1
InChIInChI=1S/C21H23FN2O5/c1-28-20(26)15-6-3-4-11-24(18(15)21(27)29-2)19-16(22)7-5-8-17(19)23-12-9-14(25)10-13-23/h3-8,11,14,25H,9-10,12-13H2,1-2H3
InChIKeyUCFDLTFJCNDLEE-UHFFFAOYSA-N
XLogP2.28
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168649420
dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168649797
dimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168649315
dimethyl 1-(3-chloro-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168646982
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168650129
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 168646329
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid
CID 168650550
dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate (CID 168648724) is dimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(F)cccc2N2CCC(O)CC2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is UCFDLTFJCNDLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-28-20(26)15-6-3-4-11-24(18(15)21(27)29-2)19-16(22)7-5-8-17(19)23-12-9-14(25)10-13-23/h3-8,11,14,25H,9-10,12-13H2,1-2H3.
What are the key properties of dimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 402.42 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).