dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate

C18H14ClN3O4 — CID 168647656

IUPACdimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3ncnc(Cl)c3c2)C=CC=C1
InChIInChI=1S/C18H14ClN3O4/c1-25-17(23)12-5-3-4-8-22(15(12)18(24)26-2)11-6-7-14-13(9-11)16(19)21-10-20-14/h3-10H,1-2H3
InChIKeyLXAOADRIISEETM-UHFFFAOYSA-N
MW371.78 g/mol
LogP2.77
Rot. Bonds3

About dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate

dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate (PubChem CID 168647656) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate
PubChem CID168647656
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC Namedimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3ncnc(Cl)c3c2)C=CC=C1
InChIInChI=1S/C18H14ClN3O4/c1-25-17(23)12-5-3-4-8-22(15(12)18(24)26-2)11-6-7-14-13(9-11)16(19)21-10-20-14/h3-10H,1-2H3
InChIKeyLXAOADRIISEETM-UHFFFAOYSA-N
XLogP2.77
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 1-(4-chloroquinazolin-6-yl)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-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate
CID 168647805
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
CID 168647923
dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate
CID 168648446
dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647218
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate
CID 168647233
dimethyl 1-(4-chloro-3-propan-2-yloxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646843
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-quinazolin-5-ylazepine-2,3-dicarboxylate
CID 168650107
dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate
CID 168646898
dimethyl 1-(1-propylbenzimidazol-5-yl)azepine-2,3-dicarboxylate
CID 168646596

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate (CID 168647656) is dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3ncnc(Cl)c3c2)C=CC=C1.
What is the InChIKey of dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate?
The InChIKey is LXAOADRIISEETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c1-25-17(23)12-5-3-4-8-22(15(12)18(24)26-2)11-6-7-14-13(9-11)16(19)21-10-20-14/h3-10H,1-2H3.
What are the key properties of dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate has a molecular weight of 371.78 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).