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

C35H31NO4 — CID 56650812

IUPACdimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(C)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C35H31NO4/c1-36-31(34(38)40-3)30(33(37)39-2)29(25-16-8-4-9-17-25)24-35(27-20-12-6-13-21-27,28-22-14-7-15-23-28)32(36)26-18-10-5-11-19-26/h4-24,32H,1-3H3
InChIKeyIFPIIGZULYFGDX-UHFFFAOYSA-N
MW529.64 g/mol
LogP6.34
Rot. Bonds6

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

dimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate (PubChem CID 56650812) has the molecular formula C35H31NO4 and a molecular weight of 529.64 g/mol. Its IUPAC name is dimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
PubChem CID56650812
Molecular FormulaC35H31NO4
Molecular Weight529.64 g/mol
Exact Mass529.23
IUPAC Namedimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(C)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C35H31NO4/c1-36-31(34(38)40-3)30(33(37)39-2)29(25-16-8-4-9-17-25)24-35(27-20-12-6-13-21-27,28-22-14-7-15-23-28)32(36)26-18-10-5-11-19-26/h4-24,32H,1-3H3
InChIKeyIFPIIGZULYFGDX-UHFFFAOYSA-N
XLogP6.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.34
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 spiro[10bH-pyrrolo[2,1-a]isoquinoline-1,9'-fluorene]-2,3-dicarboxylate
CID 12743911
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
diethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
CID 56650813

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
The IUPAC name of dimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate (CID 56650812) is dimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
The canonical SMILES for dimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(C)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of dimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
The InChIKey is IFPIIGZULYFGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31NO4/c1-36-31(34(38)40-3)30(33(37)39-2)29(25-16-8-4-9-17-25)24-35(27-20-12-6-13-21-27,28-22-14-7-15-23-28)32(36)26-18-10-5-11-19-26/h4-24,32H,1-3H3.
What are the key properties of dimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
dimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate has a molecular weight of 529.64 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate is sourced from PubChem (CID 56650812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).