diethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate

C38H37NO4 — CID 56650475

IUPACdiethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(CC)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C38H37NO4/c1-4-39-34(37(41)43-6-3)33(36(40)42-5-2)32(28-19-11-7-12-20-28)27-38(30-23-15-9-16-24-30,31-25-17-10-18-26-31)35(39)29-21-13-8-14-22-29/h7-27,35H,4-6H2,1-3H3
InChIKeyUXDDCXJWDVOUGC-UHFFFAOYSA-N
MW571.72 g/mol
LogP7.51
Rot. Bonds9

About diethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate

diethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate (PubChem CID 56650475) has the molecular formula C38H37NO4 and a molecular weight of 571.72 g/mol. Its IUPAC name is diethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
PubChem CID56650475
Molecular FormulaC38H37NO4
Molecular Weight571.72 g/mol
Exact Mass571.27
IUPAC Namediethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(CC)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C38H37NO4/c1-4-39-34(37(41)43-6-3)33(36(40)42-5-2)32(28-19-11-7-12-20-28)27-38(30-23-15-9-16-24-30,31-25-17-10-18-26-31)35(39)29-21-13-8-14-22-29/h7-27,35H,4-6H2,1-3H3
InChIKeyUXDDCXJWDVOUGC-UHFFFAOYSA-N
XLogP7.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Dibenzylamino-3-phenyl-propionic acid benzyl ester
CID 375616
Benzyl N,N-dibenzyl-L-phenylalaninate
CID 10928230
diethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate
CID 56654918
dimethyl 2-ethyl-3,3,5-triphenyl-1-propyl-2H-azepine-6,7-dicarboxylate
CID 56650139
dimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate
CID 56650140
dimethyl 1-benzyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650141
Diethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate
CID 56650142
Diethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate
CID 56650473
dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650474
dimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650812
diethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650813
dimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate
CID 56650814

Frequently Asked Questions

What is the IUPAC name of diethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
The IUPAC name of diethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate (CID 56650475) is diethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate.
What is the SMILES notation for diethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
The canonical SMILES for diethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(CC)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of diethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
The InChIKey is UXDDCXJWDVOUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37NO4/c1-4-39-34(37(41)43-6-3)33(36(40)42-5-2)32(28-19-11-7-12-20-28)27-38(30-23-15-9-16-24-30,31-25-17-10-18-26-31)35(39)29-21-13-8-14-22-29/h7-27,35H,4-6H2,1-3H3.
What are the key properties of diethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
diethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate has a molecular weight of 571.72 g/mol, XLogP of 7.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate is sourced from PubChem (CID 56650475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).