[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid

C16H14BCl2NO6 — CID 168648402

IUPAC[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(B(O)O)c(Cl)cc2Cl)C=CC=C1
InChIInChI=1S/C16H14BCl2NO6/c1-25-15(21)9-5-3-4-6-20(14(9)16(22)26-2)13-7-10(17(23)24)11(18)8-12(13)19/h3-8,23-24H,1-2H3
InChIKeyUJXJRNXAFWAMMM-UHFFFAOYSA-N
MW398.01 g/mol
LogP1.16
Rot. Bonds4

About [5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid

[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid (PubChem CID 168648402) has the molecular formula C16H14BCl2NO6 and a molecular weight of 398.01 g/mol. Its IUPAC name is [5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid.

Molecular Properties

Compound Name[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
PubChem CID168648402
Molecular FormulaC16H14BCl2NO6
Molecular Weight398.01 g/mol
Exact Mass397.03
IUPAC Name[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(B(O)O)c(Cl)cc2Cl)C=CC=C1
InChIInChI=1S/C16H14BCl2NO6/c1-25-15(21)9-5-3-4-6-20(14(9)16(22)26-2)13-7-10(17(23)24)11(18)8-12(13)19/h3-8,23-24H,1-2H3
InChIKeyUJXJRNXAFWAMMM-UHFFFAOYSA-N
XLogP1.16
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.01
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-(2-chloro-5-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650561
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid
CID 168650390
dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646142
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-(2,6-dichloro-4-iodophenyl)azepine-2,3-dicarboxylate
CID 168650228
dimethyl 1-(5-chloro-1H-indazol-6-yl)azepine-2,3-dicarboxylate
CID 168647965
dimethyl 1-[2-chloro-5-(4-methylbenzoyl)phenyl]azepine-2,3-dicarboxylate
CID 168650478
dimethyl 1-[4-chloro-2-iodo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168647363
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168650524
dimethyl 1-(3-chloro-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168646982

Frequently Asked Questions

What is the IUPAC name of [5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid?
The IUPAC name of [5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid (CID 168648402) is [5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid.
What is the SMILES notation for [5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid?
The canonical SMILES for [5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(B(O)O)c(Cl)cc2Cl)C=CC=C1.
What is the InChIKey of [5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid?
The InChIKey is UJXJRNXAFWAMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BCl2NO6/c1-25-15(21)9-5-3-4-6-20(14(9)16(22)26-2)13-7-10(17(23)24)11(18)8-12(13)19/h3-8,23-24H,1-2H3.
What are the key properties of [5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid?
[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid has a molecular weight of 398.01 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid is sourced from PubChem (CID 168648402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).