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

C33H35NO4 — CID 56654916

IUPACdiethyl 1-ethyl-2-methyl-3,3,5-triphenyl-2H-azepine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(CC)C(C)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C33H35NO4/c1-5-34-24(4)33(26-19-13-9-14-20-26,27-21-15-10-16-22-27)23-28(25-17-11-8-12-18-25)29(31(35)37-6-2)30(34)32(36)38-7-3/h8-24H,5-7H2,1-4H3
InChIKeyKJSIGMFQKVRPQK-UHFFFAOYSA-N
MW509.65 g/mol
LogP6.16
Rot. Bonds8

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

diethyl 1-ethyl-2-methyl-3,3,5-triphenyl-2H-azepine-6,7-dicarboxylate (PubChem CID 56654916) has the molecular formula C33H35NO4 and a molecular weight of 509.65 g/mol. Its IUPAC name is diethyl 1-ethyl-2-methyl-3,3,5-triphenyl-2H-azepine-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-ethyl-2-methyl-3,3,5-triphenyl-2H-azepine-6,7-dicarboxylate
PubChem CID56654916
Molecular FormulaC33H35NO4
Molecular Weight509.65 g/mol
Exact Mass509.26
IUPAC Namediethyl 1-ethyl-2-methyl-3,3,5-triphenyl-2H-azepine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(CC)C(C)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C33H35NO4/c1-5-34-24(4)33(26-19-13-9-14-20-26,27-21-15-10-16-22-27)23-28(25-17-11-8-12-18-25)29(31(35)37-6-2)30(34)32(36)38-7-3/h8-24H,5-7H2,1-4H3
InChIKeyKJSIGMFQKVRPQK-UHFFFAOYSA-N
XLogP6.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
dimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate
CID 56650814
diethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate
CID 56650815

Frequently Asked Questions

What is the IUPAC name of diethyl 1-ethyl-2-methyl-3,3,5-triphenyl-2H-azepine-6,7-dicarboxylate?
The IUPAC name of diethyl 1-ethyl-2-methyl-3,3,5-triphenyl-2H-azepine-6,7-dicarboxylate (CID 56654916) is diethyl 1-ethyl-2-methyl-3,3,5-triphenyl-2H-azepine-6,7-dicarboxylate.
What is the SMILES notation for diethyl 1-ethyl-2-methyl-3,3,5-triphenyl-2H-azepine-6,7-dicarboxylate?
The canonical SMILES for diethyl 1-ethyl-2-methyl-3,3,5-triphenyl-2H-azepine-6,7-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(CC)C(C)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of diethyl 1-ethyl-2-methyl-3,3,5-triphenyl-2H-azepine-6,7-dicarboxylate?
The InChIKey is KJSIGMFQKVRPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO4/c1-5-34-24(4)33(26-19-13-9-14-20-26,27-21-15-10-16-22-27)23-28(25-17-11-8-12-18-25)29(31(35)37-6-2)30(34)32(36)38-7-3/h8-24H,5-7H2,1-4H3.
What are the key properties of diethyl 1-ethyl-2-methyl-3,3,5-triphenyl-2H-azepine-6,7-dicarboxylate?
diethyl 1-ethyl-2-methyl-3,3,5-triphenyl-2H-azepine-6,7-dicarboxylate has a molecular weight of 509.65 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-ethyl-2-methyl-3,3,5-triphenyl-2H-azepine-6,7-dicarboxylate is sourced from PubChem (CID 56654916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).