diethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate

C33H34FNO4 — CID 56654918

IUPACdiethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(CC)C(C)C(c2ccccc2)(c2ccccc2)C=C1c1ccc(F)cc1
InChIInChI=1S/C33H34FNO4/c1-5-35-23(4)33(25-14-10-8-11-15-25,26-16-12-9-13-17-26)22-28(24-18-20-27(34)21-19-24)29(31(36)38-6-2)30(35)32(37)39-7-3/h8-23H,5-7H2,1-4H3
InChIKeyMZRQAEAXIKSCGH-UHFFFAOYSA-N
MW527.64 g/mol
LogP6.30
Rot. Bonds8

About diethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate

diethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate (PubChem CID 56654918) has the molecular formula C33H34FNO4 and a molecular weight of 527.64 g/mol. Its IUPAC name is diethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate
PubChem CID56654918
Molecular FormulaC33H34FNO4
Molecular Weight527.64 g/mol
Exact Mass527.25
IUPAC Namediethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(CC)C(C)C(c2ccccc2)(c2ccccc2)C=C1c1ccc(F)cc1
InChIInChI=1S/C33H34FNO4/c1-5-35-23(4)33(25-14-10-8-11-15-25,26-16-12-9-13-17-26)22-28(24-18-20-27(34)21-19-24)29(31(36)38-6-2)30(35)32(37)39-7-3/h8-23H,5-7H2,1-4H3
InChIKeyMZRQAEAXIKSCGH-UHFFFAOYSA-N
XLogP6.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate
CID 56651154

Frequently Asked Questions

What is the IUPAC name of diethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate?
The IUPAC name of diethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate (CID 56654918) is diethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate.
What is the SMILES notation for diethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate?
The canonical SMILES for diethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(CC)C(C)C(c2ccccc2)(c2ccccc2)C=C1c1ccc(F)cc1.
What is the InChIKey of diethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate?
The InChIKey is MZRQAEAXIKSCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FNO4/c1-5-35-23(4)33(25-14-10-8-11-15-25,26-16-12-9-13-17-26)22-28(24-18-20-27(34)21-19-24)29(31(36)38-6-2)30(35)32(37)39-7-3/h8-23H,5-7H2,1-4H3.
What are the key properties of diethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate?
diethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate has a molecular weight of 527.64 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-ethyl-5-(4-fluorophenyl)-2-methyl-3,3-diphenyl-2H-azepine-6,7-dicarboxylate is sourced from PubChem (CID 56654918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).