dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate

C20H20N2O5 — CID 168646840

IUPACdimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)NC3CC3)c2)C=CC=C1
InChIInChI=1S/C20H20N2O5/c1-26-19(24)16-8-3-4-11-22(17(16)20(25)27-2)15-7-5-6-13(12-15)18(23)21-14-9-10-14/h3-8,11-12,14H,9-10H2,1-2H3,(H,21,23)
InChIKeyKXWUPDOTCNERAK-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.07
Rot. Bonds5

About dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168646840) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168646840
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namedimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)NC3CC3)c2)C=CC=C1
InChIInChI=1S/C20H20N2O5/c1-26-19(24)16-8-3-4-11-22(17(16)20(25)27-2)15-7-5-6-13(12-15)18(23)21-14-9-10-14/h3-8,11-12,14H,9-10H2,1-2H3,(H,21,23)
InChIKeyKXWUPDOTCNERAK-UHFFFAOYSA-N
XLogP2.07
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168649080
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647030
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
1-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
CID 168649143
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate
CID 168647233
dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate
CID 168647017
dimethyl 1-[3-(6-chloropyridazin-3-yl)oxyphenyl]azepine-2,3-dicarboxylate
CID 168648109
dimethyl 1-[3-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate
CID 168648475

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate (CID 168646840) is dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)NC3CC3)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is KXWUPDOTCNERAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-26-19(24)16-8-3-4-11-22(17(16)20(25)27-2)15-7-5-6-13(12-15)18(23)21-14-9-10-14/h3-8,11-12,14H,9-10H2,1-2H3,(H,21,23).
What are the key properties of dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 368.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).