dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate

C18H15ClFNO6 — CID 168650211

IUPACdimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(C(=O)OC)c2Cl)C=CC=C1
InChIInChI=1S/C18H15ClFNO6/c1-25-16(22)10-6-4-5-9-21(15(10)18(24)27-3)12-8-7-11(20)13(14(12)19)17(23)26-2/h4-9H,1-3H3
InChIKeyFFXBNXZMQAYLEK-UHFFFAOYSA-N
MW395.77 g/mol
LogP2.76
Rot. Bonds4

About dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168650211) has the molecular formula C18H15ClFNO6 and a molecular weight of 395.77 g/mol. Its IUPAC name is dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
PubChem CID168650211
Molecular FormulaC18H15ClFNO6
Molecular Weight395.77 g/mol
Exact Mass395.06
IUPAC Namedimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(C(=O)OC)c2Cl)C=CC=C1
InChIInChI=1S/C18H15ClFNO6/c1-25-16(22)10-6-4-5-9-21(15(10)18(24)27-3)12-8-7-11(20)13(14(12)19)17(23)26-2/h4-9H,1-3H3
InChIKeyFFXBNXZMQAYLEK-UHFFFAOYSA-N
XLogP2.76
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 52.76
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-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168649886
dimethyl 1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168648819
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate
CID 168646146
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate
CID 168647539
dimethyl 1-(4-bromo-2-methoxycarbonyl-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168648069
dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646289
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-fluorobenzoic acid
CID 168650664
dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate
CID 168650628
[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
CID 168648402

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate (CID 168650211) is dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(C(=O)OC)c2Cl)C=CC=C1.
What is the InChIKey of dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is FFXBNXZMQAYLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO6/c1-25-16(22)10-6-4-5-9-21(15(10)18(24)27-3)12-8-7-11(20)13(14(12)19)17(23)26-2/h4-9H,1-3H3.
What are the key properties of dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 395.77 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).