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

C39H39NO4 — CID 56650815

IUPACdiethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(C(C)C)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C39H39NO4/c1-5-43-37(41)34-33(29-19-11-7-12-20-29)27-39(31-23-15-9-16-24-31,32-25-17-10-18-26-32)36(30-21-13-8-14-22-30)40(28(3)4)35(34)38(42)44-6-2/h7-28,36H,5-6H2,1-4H3
InChIKeyFNOVDKYDABISPH-UHFFFAOYSA-N
MW585.74 g/mol
LogP7.90
Rot. Bonds9

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

diethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate (PubChem CID 56650815) has the molecular formula C39H39NO4 and a molecular weight of 585.74 g/mol. Its IUPAC name is diethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate
PubChem CID56650815
Molecular FormulaC39H39NO4
Molecular Weight585.74 g/mol
Exact Mass585.29
IUPAC Namediethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(C(C)C)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C39H39NO4/c1-5-43-37(41)34-33(29-19-11-7-12-20-29)27-39(31-23-15-9-16-24-31,32-25-17-10-18-26-32)36(30-21-13-8-14-22-30)40(28(3)4)35(34)38(42)44-6-2/h7-28,36H,5-6H2,1-4H3
InChIKeyFNOVDKYDABISPH-UHFFFAOYSA-N
XLogP7.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.74
LogP ≤ 57.90
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
diethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650813

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate?
The IUPAC name of diethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate (CID 56650815) is diethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate.
What is the SMILES notation for diethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate?
The canonical SMILES for diethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(C(C)C)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of diethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate?
The InChIKey is FNOVDKYDABISPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39NO4/c1-5-43-37(41)34-33(29-19-11-7-12-20-29)27-39(31-23-15-9-16-24-31,32-25-17-10-18-26-32)36(30-21-13-8-14-22-30)40(28(3)4)35(34)38(42)44-6-2/h7-28,36H,5-6H2,1-4H3.
What are the key properties of diethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate?
diethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate has a molecular weight of 585.74 g/mol, XLogP of 7.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate is sourced from PubChem (CID 56650815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).