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

C24H25NO4 — CID 138963934

IUPACdiethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate
SMILESCCOC(=O)C1=CCC(c2ccccc2)N(c2ccccc2)C=C1C(=O)OCC
InChIInChI=1S/C24H25NO4/c1-3-28-23(26)20-15-16-22(18-11-7-5-8-12-18)25(19-13-9-6-10-14-19)17-21(20)24(27)29-4-2/h5-15,17,22H,3-4,16H2,1-2H3
InChIKeyNTXZEBWUEHXFRP-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.57
Rot. Bonds6

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

diethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate (PubChem CID 138963934) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is diethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate
PubChem CID138963934
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Namediethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate
SMILESCCOC(=O)C1=CCC(c2ccccc2)N(c2ccccc2)C=C1C(=O)OCC
InChIInChI=1S/C24H25NO4/c1-3-28-23(26)20-15-16-22(18-11-7-5-8-12-18)25(19-13-9-6-10-14-19)17-21(20)24(27)29-4-2/h5-15,17,22H,3-4,16H2,1-2H3
InChIKeyNTXZEBWUEHXFRP-UHFFFAOYSA-N
XLogP4.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (3Z,5E,7E)-1-benzhydryl-2H-azocine-6,7-dicarboxylate
CID 5358742
Mls003115460
CID 5358733
ethyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483891
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
1H-1-Benzazepine-3,4-dicarboxylic acid, 1-methyl-, dimethyl ester
CID 623350
ethyl 1,4-diphenyl-2-propyl-4H-pyridine-3-carboxylate
CID 101152100
Ethyl 3-phenyl-1,2-dihydro-3-benzazepine-5-carboxylate
CID 102365286
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 2-benzylidene-4-(4-fluoro-N-methylanilino)butanoate
CID 141403349
2-ethylhexyl 4-(N-[(Z)-4,4,4-trifluoro-3-oxo-2-phenylbut-1-enyl]anilino)cyclohexa-1,5-diene-1-carboxylate
CID 145337044

Frequently Asked Questions

What is the IUPAC name of diethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate?
The IUPAC name of diethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate (CID 138963934) is diethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate?
The canonical SMILES for diethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate is CCOC(=O)C1=CCC(c2ccccc2)N(c2ccccc2)C=C1C(=O)OCC.
What is the InChIKey of diethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate?
The InChIKey is NTXZEBWUEHXFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-3-28-23(26)20-15-16-22(18-11-7-5-8-12-18)25(19-13-9-6-10-14-19)17-21(20)24(27)29-4-2/h5-15,17,22H,3-4,16H2,1-2H3.
What are the key properties of diethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate?
diethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,2-diphenyl-2,3-dihydroazepine-5,6-dicarboxylate is sourced from PubChem (CID 138963934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).