dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate

C20H18N2O4 — CID 168647923

IUPACdimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(C)ccnc3c2)C=CC=C1
InChIInChI=1S/C20H18N2O4/c1-13-9-10-21-17-12-14(7-8-15(13)17)22-11-5-4-6-16(19(23)25-2)18(22)20(24)26-3/h4-12H,1-3H3
InChIKeyDJOWXKDUDKTRRW-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.03
Rot. Bonds3

About dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate

dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate (PubChem CID 168647923) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
PubChem CID168647923
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Namedimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(C)ccnc3c2)C=CC=C1
InChIInChI=1S/C20H18N2O4/c1-13-9-10-21-17-12-14(7-8-15(13)17)22-11-5-4-6-16(19(23)25-2)18(22)20(24)26-3/h4-12H,1-3H3
InChIKeyDJOWXKDUDKTRRW-UHFFFAOYSA-N
XLogP3.03
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate
CID 168648616
dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate
CID 168647233
dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate
CID 168647656
dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate
CID 168647805
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168646596
dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate
CID 168646657
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647937
dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate
CID 168648446
dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate
CID 168649982

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate (CID 168647923) is dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(C)ccnc3c2)C=CC=C1.
What is the InChIKey of dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate?
The InChIKey is DJOWXKDUDKTRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-13-9-10-21-17-12-14(7-8-15(13)17)22-11-5-4-6-16(19(23)25-2)18(22)20(24)26-3/h4-12H,1-3H3.
What are the key properties of dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate has a molecular weight of 350.37 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).