dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate

C17H16ClNO5 — CID 168646142

IUPACdimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OC)ccc2Cl)C=CC=C1
InChIInChI=1S/C17H16ClNO5/c1-22-11-7-8-13(18)14(10-11)19-9-5-4-6-12(16(20)23-2)15(19)17(21)24-3/h4-10H,1-3H3
InChIKeyCVNKMHVYXLTWMW-UHFFFAOYSA-N
MW349.77 g/mol
LogP2.84
Rot. Bonds4

About dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate (PubChem CID 168646142) has the molecular formula C17H16ClNO5 and a molecular weight of 349.77 g/mol. Its IUPAC name is dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
PubChem CID168646142
Molecular FormulaC17H16ClNO5
Molecular Weight349.77 g/mol
Exact Mass349.07
IUPAC Namedimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OC)ccc2Cl)C=CC=C1
InChIInChI=1S/C17H16ClNO5/c1-22-11-7-8-13(18)14(10-11)19-9-5-4-6-12(16(20)23-2)15(19)17(21)24-3/h4-10H,1-3H3
InChIKeyCVNKMHVYXLTWMW-UHFFFAOYSA-N
XLogP2.84
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-[2-chloro-5-(4-methylbenzoyl)phenyl]azepine-2,3-dicarboxylate
CID 168650478
dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646289
dimethyl 1-(2-chloro-5-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650561
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid
CID 168650390
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate
CID 168648723
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168647198

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate (CID 168646142) is dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(OC)ccc2Cl)C=CC=C1.
What is the InChIKey of dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate?
The InChIKey is CVNKMHVYXLTWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5/c1-22-11-7-8-13(18)14(10-11)19-9-5-4-6-12(16(20)23-2)15(19)17(21)24-3/h4-10H,1-3H3.
What are the key properties of dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate has a molecular weight of 349.77 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).