dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate

C19H18BrNO6 — CID 168646039

IUPACdimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)cc(C(=O)OC)c2C)C=CC=C1
InChIInChI=1S/C19H18BrNO6/c1-11-14(18(23)26-3)9-12(20)10-15(11)21-8-6-5-7-13(17(22)25-2)16(21)19(24)27-4/h5-10H,1-4H3
InChIKeyBAWNVSXWXZKLRX-UHFFFAOYSA-N
MW436.26 g/mol
LogP3.03
Rot. Bonds4

About dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168646039) has the molecular formula C19H18BrNO6 and a molecular weight of 436.26 g/mol. Its IUPAC name is dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate
PubChem CID168646039
Molecular FormulaC19H18BrNO6
Molecular Weight436.26 g/mol
Exact Mass435.03
IUPAC Namedimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)cc(C(=O)OC)c2C)C=CC=C1
InChIInChI=1S/C19H18BrNO6/c1-11-14(18(23)26-3)9-12(20)10-15(11)21-8-6-5-7-13(17(22)25-2)16(21)19(24)27-4/h5-10H,1-4H3
InChIKeyBAWNVSXWXZKLRX-UHFFFAOYSA-N
XLogP3.03
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
CID 168650322
dimethyl 1-(4-bromo-2-methoxycarbonyl-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168648069
dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate
CID 168646190
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168650157
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid
CID 168646680
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate (CID 168646039) is dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Br)cc(C(=O)OC)c2C)C=CC=C1.
What is the InChIKey of dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is BAWNVSXWXZKLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO6/c1-11-14(18(23)26-3)9-12(20)10-15(11)21-8-6-5-7-13(17(22)25-2)16(21)19(24)27-4/h5-10H,1-4H3.
What are the key properties of dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 436.26 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).