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

C37H35NO4 — CID 56650813

IUPACdiethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(C)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C37H35NO4/c1-4-41-35(39)32-31(27-18-10-6-11-19-27)26-37(29-22-14-8-15-23-29,30-24-16-9-17-25-30)34(28-20-12-7-13-21-28)38(3)33(32)36(40)42-5-2/h6-26,34H,4-5H2,1-3H3
InChIKeyQVWCHUDOTRDUKJ-UHFFFAOYSA-N
MW557.69 g/mol
LogP7.12
Rot. Bonds8

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

diethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate (PubChem CID 56650813) has the molecular formula C37H35NO4 and a molecular weight of 557.69 g/mol. Its IUPAC name is diethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
PubChem CID56650813
Molecular FormulaC37H35NO4
Molecular Weight557.69 g/mol
Exact Mass557.26
IUPAC Namediethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(C)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C37H35NO4/c1-4-41-35(39)32-31(27-18-10-6-11-19-27)26-37(29-22-14-8-15-23-29,30-24-16-9-17-25-30)34(28-20-12-7-13-21-28)38(3)33(32)36(40)42-5-2/h6-26,34H,4-5H2,1-3H3
InChIKeyQVWCHUDOTRDUKJ-UHFFFAOYSA-N
XLogP7.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 57.12
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
diethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650475
dimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650812
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-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
The IUPAC name of diethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate (CID 56650813) is diethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate.
What is the SMILES notation for diethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
The canonical SMILES for diethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(C)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of diethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
The InChIKey is QVWCHUDOTRDUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO4/c1-4-41-35(39)32-31(27-18-10-6-11-19-27)26-37(29-22-14-8-15-23-29,30-24-16-9-17-25-30)34(28-20-12-7-13-21-28)38(3)33(32)36(40)42-5-2/h6-26,34H,4-5H2,1-3H3.
What are the key properties of diethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
diethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate has a molecular weight of 557.69 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate is sourced from PubChem (CID 56650813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).