dimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate

C20H22Cl2N2O4 — CID 168647070

IUPACdimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)c(Cl)cc2NCC(C)C)C=CC=C1
InChIInChI=1S/C20H22Cl2N2O4/c1-12(2)11-23-16-9-14(21)15(22)10-17(16)24-8-6-5-7-13(19(25)27-3)18(24)20(26)28-4/h5-10,12,23H,11H2,1-4H3
InChIKeyHVOOQNYCUWCNNA-UHFFFAOYSA-N
MW425.31 g/mol
LogP4.55
Rot. Bonds6

About dimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647070) has the molecular formula C20H22Cl2N2O4 and a molecular weight of 425.31 g/mol. Its IUPAC name is dimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate
PubChem CID168647070
Molecular FormulaC20H22Cl2N2O4
Molecular Weight425.31 g/mol
Exact Mass424.10
IUPAC Namedimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)c(Cl)cc2NCC(C)C)C=CC=C1
InChIInChI=1S/C20H22Cl2N2O4/c1-12(2)11-23-16-9-14(21)15(22)10-17(16)24-8-6-5-7-13(19(25)27-3)18(24)20(26)28-4/h5-10,12,23H,11H2,1-4H3
InChIKeyHVOOQNYCUWCNNA-UHFFFAOYSA-N
XLogP4.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid
CID 168650390
[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
CID 168648402
dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168650524
dimethyl 1-(2-chloro-5-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650561
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646142
dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168650419
dimethyl 1-(2,6-dichloro-4-iodophenyl)azepine-2,3-dicarboxylate
CID 168650228
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-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646984
dimethyl 1-(4-chloro-3-propan-2-yloxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646843

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate (CID 168647070) is dimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Cl)c(Cl)cc2NCC(C)C)C=CC=C1.
What is the InChIKey of dimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is HVOOQNYCUWCNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4/c1-12(2)11-23-16-9-14(21)15(22)10-17(16)24-8-6-5-7-13(19(25)27-3)18(24)20(26)28-4/h5-10,12,23H,11H2,1-4H3.
What are the key properties of dimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 425.31 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).