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

C19H18FNO7 — CID 168648819

IUPACdimethyl 1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(C(=O)OC)c2OC)C=CC=C1
InChIInChI=1S/C19H18FNO7/c1-25-16-13(9-8-12(20)14(16)18(23)27-3)21-10-6-5-7-11(17(22)26-2)15(21)19(24)28-4/h5-10H,1-4H3
InChIKeyJNHDZVFZFLZICL-UHFFFAOYSA-N
MW391.35 g/mol
LogP2.11
Rot. Bonds5

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

dimethyl 1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168648819) has the molecular formula C19H18FNO7 and a molecular weight of 391.35 g/mol. Its IUPAC name is dimethyl 1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
PubChem CID168648819
Molecular FormulaC19H18FNO7
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Namedimethyl 1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(C(=O)OC)c2OC)C=CC=C1
InChIInChI=1S/C19H18FNO7/c1-25-16-13(9-8-12(20)14(16)18(23)27-3)21-10-6-5-7-11(17(22)26-2)15(21)19(24)28-4/h5-10H,1-4H3
InChIKeyJNHDZVFZFLZICL-UHFFFAOYSA-N
XLogP2.11
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168650211
dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168649886
dimethyl 1-(4-bromo-2-methoxycarbonyl-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168648069
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-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate
CID 168650628
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-[2-(3,4-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647432
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate (CID 168648819) is dimethyl 1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(C(=O)OC)c2OC)C=CC=C1.
What is the InChIKey of dimethyl 1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is JNHDZVFZFLZICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO7/c1-25-16-13(9-8-12(20)14(16)18(23)27-3)21-10-6-5-7-11(17(22)26-2)15(21)19(24)28-4/h5-10H,1-4H3.
What are the key properties of dimethyl 1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 391.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).