dimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate

C22H21NO4 — CID 138963935

IUPACdimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate
SMILESCOC(=O)C1=CCC(c2ccccc2)N(c2ccccc2)C=C1C(=O)OC
InChIInChI=1S/C22H21NO4/c1-26-21(24)18-13-14-20(16-9-5-3-6-10-16)23(15-19(18)22(25)27-2)17-11-7-4-8-12-17/h3-13,15,20H,14H2,1-2H3
InChIKeyFEHKOCNKULOMGQ-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.79
Rot. Bonds4

About dimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate

dimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate (PubChem CID 138963935) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is dimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate
PubChem CID138963935
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Namedimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate
SMILESCOC(=O)C1=CCC(c2ccccc2)N(c2ccccc2)C=C1C(=O)OC
InChIInChI=1S/C22H21NO4/c1-26-21(24)18-13-14-20(16-9-5-3-6-10-16)23(15-19(18)22(25)27-2)17-11-7-4-8-12-17/h3-13,15,20H,14H2,1-2H3
InChIKeyFEHKOCNKULOMGQ-UHFFFAOYSA-N
XLogP3.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-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 (3Z,5E,7E)-1-benzhydryl-2H-azocine-6,7-dicarboxylate
CID 5358742
Mls003115460
CID 5358733
Dimethyl 6-oxo-1,2,5-triphenyl-1,6-dihydro-3,4-pyridinedicarboxylate
CID 363097
methyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483871
methyl 2,5-dimethyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483875
Ethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate
CID 138963936
methyl (4Z)-1-cyclohexyl-4-[4-(dimethylamino)benzylidene]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5453048
methyl (4Z)-4-[4-(dimethylamino)benzylidene]-2-methyl-1-(4-methylbenzyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 6292379
1H-1-Benzazepine-3,4-dicarboxylic acid, 1-methyl-, dimethyl ester
CID 623350
Dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate
CID 134915640
ethyl 2-oxo-1,5-diphenyl-3H-pyrrole-4-carboxylate
CID 11536842
methyl 4-[4-(dimethylamino)benzylidene]-1-(4-fluorophenyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1737649

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate?
The IUPAC name of dimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate (CID 138963935) is dimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate?
The canonical SMILES for dimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate is COC(=O)C1=CCC(c2ccccc2)N(c2ccccc2)C=C1C(=O)OC.
What is the InChIKey of dimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate?
The InChIKey is FEHKOCNKULOMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-26-21(24)18-13-14-20(16-9-5-3-6-10-16)23(15-19(18)22(25)27-2)17-11-7-4-8-12-17/h3-13,15,20H,14H2,1-2H3.
What are the key properties of dimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate?
dimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate has a molecular weight of 363.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate is sourced from PubChem (CID 138963935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).