dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate

C18H18ClNO5 — CID 168646984

IUPACdimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate
SMILESCCOc1c(Cl)cccc1N1C=CC=CC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C18H18ClNO5/c1-4-25-16-13(19)9-7-10-14(16)20-11-6-5-8-12(17(21)23-2)15(20)18(22)24-3/h5-11H,4H2,1-3H3
InChIKeyVPDLECCPQXLXDN-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.23
Rot. Bonds5

About dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate (PubChem CID 168646984) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate
PubChem CID168646984
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Namedimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate
SMILESCCOc1c(Cl)cccc1N1C=CC=CC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C18H18ClNO5/c1-4-25-16-13(19)9-7-10-14(16)20-11-6-5-8-12(17(21)23-2)15(20)18(22)24-3/h5-11H,4H2,1-3H3
InChIKeyVPDLECCPQXLXDN-UHFFFAOYSA-N
XLogP3.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.23
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-ethoxycarbonylquinolin-5-yl)azepine-2,3-dicarboxylate
CID 168649975
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(3-chloroquinolin-8-yl)azepine-2,3-dicarboxylate
CID 168646749
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
CID 168648402
dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646142
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098
dimethyl 1-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]azepine-2,3-dicarboxylate
CID 168648505

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate (CID 168646984) is dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate is CCOc1c(Cl)cccc1N1C=CC=CC(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate?
The InChIKey is VPDLECCPQXLXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-4-25-16-13(19)9-7-10-14(16)20-11-6-5-8-12(17(21)23-2)15(20)18(22)24-3/h5-11H,4H2,1-3H3.
What are the key properties of dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate has a molecular weight of 363.80 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).