dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate

C17H12ClFN2O4 — CID 168647539

IUPACdimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)c(F)c2C#N)C=CC=C1
InChIInChI=1S/C17H12ClFN2O4/c1-24-16(22)10-5-3-4-8-21(15(10)17(23)25-2)13-7-6-12(18)14(19)11(13)9-20/h3-8H,1-2H3
InChIKeyVXMWKLZJUQFEPO-UHFFFAOYSA-N
MW362.74 g/mol
LogP2.84
Rot. Bonds3

About dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate

dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate (PubChem CID 168647539) has the molecular formula C17H12ClFN2O4 and a molecular weight of 362.74 g/mol. Its IUPAC name is dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate
PubChem CID168647539
Molecular FormulaC17H12ClFN2O4
Molecular Weight362.74 g/mol
Exact Mass362.05
IUPAC Namedimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)c(F)c2C#N)C=CC=C1
InChIInChI=1S/C17H12ClFN2O4/c1-24-16(22)10-5-3-4-8-21(15(10)17(23)25-2)13-7-6-12(18)14(19)11(13)9-20/h3-8H,1-2H3
InChIKeyVXMWKLZJUQFEPO-UHFFFAOYSA-N
XLogP2.84
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-(2-chloro-4-fluoro-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168649886
dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168650211
dimethyl 1-[2-cyano-3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]azepine-2,3-dicarboxylate
CID 168647342
dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646142
dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate
CID 168646146
dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate
CID 168648723
[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
CID 168648402
dimethyl 1-(4-fluoro-2-methoxy-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168648819
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid
CID 168650390
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-fluorobenzoic acid
CID 168650664

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate (CID 168647539) is dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)c(F)c2C#N)C=CC=C1.
What is the InChIKey of dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate?
The InChIKey is VXMWKLZJUQFEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O4/c1-24-16(22)10-5-3-4-8-21(15(10)17(23)25-2)13-7-6-12(18)14(19)11(13)9-20/h3-8H,1-2H3.
What are the key properties of dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate has a molecular weight of 362.74 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-chloro-2-cyano-3-fluorophenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).