dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate

C19H20FNO6 — CID 168650628

IUPACdimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(OC)OC)cc2F)C=CC=C1
InChIInChI=1S/C19H20FNO6/c1-24-17(22)13-7-5-6-10-21(16(13)18(23)25-2)15-9-8-12(11-14(15)20)19(26-3)27-4/h5-11,19H,1-4H3
InChIKeyABQQBQFLGMONLT-UHFFFAOYSA-N
MW377.37 g/mol
LogP2.61
Rot. Bonds6

About dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate (PubChem CID 168650628) has the molecular formula C19H20FNO6 and a molecular weight of 377.37 g/mol. Its IUPAC name is dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate
PubChem CID168650628
Molecular FormulaC19H20FNO6
Molecular Weight377.37 g/mol
Exact Mass377.13
IUPAC Namedimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(OC)OC)cc2F)C=CC=C1
InChIInChI=1S/C19H20FNO6/c1-24-17(22)13-7-5-6-10-21(16(13)18(23)25-2)15-9-8-12(11-14(15)20)19(26-3)27-4/h5-11,19H,1-4H3
InChIKeyABQQBQFLGMONLT-UHFFFAOYSA-N
XLogP2.61
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168650211
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid
CID 168650550
dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
CID 168650322
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168650129
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate (CID 168650628) is dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(OC)OC)cc2F)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate?
The InChIKey is ABQQBQFLGMONLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO6/c1-24-17(22)13-7-5-6-10-21(16(13)18(23)25-2)15-9-8-12(11-14(15)20)19(26-3)27-4/h5-11,19H,1-4H3.
What are the key properties of dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate has a molecular weight of 377.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(dimethoxymethyl)-2-fluorophenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).