dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate

C17H16INO5 — CID 168646117

IUPACdimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC)c(I)c2)C=CC=C1
InChIInChI=1S/C17H16INO5/c1-22-14-8-7-11(10-13(14)18)19-9-5-4-6-12(16(20)23-2)15(19)17(21)24-3/h4-10H,1-3H3
InChIKeyKHJFFKOSPMQIAB-UHFFFAOYSA-N
MW441.22 g/mol
LogP2.79
Rot. Bonds4

About dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate (PubChem CID 168646117) has the molecular formula C17H16INO5 and a molecular weight of 441.22 g/mol. Its IUPAC name is dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
PubChem CID168646117
Molecular FormulaC17H16INO5
Molecular Weight441.22 g/mol
Exact Mass441.01
IUPAC Namedimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC)c(I)c2)C=CC=C1
InChIInChI=1S/C17H16INO5/c1-22-14-8-7-11(10-13(14)18)19-9-5-4-6-12(16(20)23-2)15(19)17(21)24-3/h4-10H,1-3H3
InChIKeyKHJFFKOSPMQIAB-UHFFFAOYSA-N
XLogP2.79
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168649844
dimethyl 1-(3,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168600990
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(3,4-difluoro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168650567
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
dimethyl 1-[4-(5-acetylfuran-2-yl)-3-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168649308
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168647198
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate (CID 168646117) is dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OC)c(I)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate?
The InChIKey is KHJFFKOSPMQIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO5/c1-22-14-8-7-11(10-13(14)18)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-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate has a molecular weight of 441.22 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).