dimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate

C22H21F4NO4 — CID 168648057

IUPACdimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C2C(F)C(F)CC(F)C2F)C=CC=C1
InChIInChI=1S/C22H21F4NO4/c1-30-21(28)13-8-5-6-10-27(20(13)22(29)31-2)16-9-4-3-7-12(16)17-18(25)14(23)11-15(24)19(17)26/h3-10,14-15,17-19H,11H2,1-2H3
InChIKeyHSWBDFDOHFISEG-UHFFFAOYSA-N
MW439.41 g/mol
LogP4.02
Rot. Bonds4

About dimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648057) has the molecular formula C22H21F4NO4 and a molecular weight of 439.41 g/mol. Its IUPAC name is dimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168648057
Molecular FormulaC22H21F4NO4
Molecular Weight439.41 g/mol
Exact Mass439.14
IUPAC Namedimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C2C(F)C(F)CC(F)C2F)C=CC=C1
InChIInChI=1S/C22H21F4NO4/c1-30-21(28)13-8-5-6-10-27(20(13)22(29)31-2)16-9-4-3-7-12(16)17-18(25)14(23)11-15(24)19(17)26/h3-10,14-15,17-19H,11H2,1-2H3
InChIKeyHSWBDFDOHFISEG-UHFFFAOYSA-N
XLogP4.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168650129
dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168649420
dimethyl 1-[2-(3,4-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647432
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060
dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate
CID 168650765
dimethyl 1-(3-chloro-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168646982

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate (CID 168648057) is dimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C2C(F)C(F)CC(F)C2F)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is HSWBDFDOHFISEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO4/c1-30-21(28)13-8-5-6-10-27(20(13)22(29)31-2)16-9-4-3-7-12(16)17-18(25)14(23)11-15(24)19(17)26/h3-10,14-15,17-19H,11H2,1-2H3.
What are the key properties of dimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 439.41 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(2,3,5,6-tetrafluorocyclohexyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).