diethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate

C33H33NO4 — CID 56650142

IUPACdiethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2CCCC2C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C33H33NO4/c1-3-37-31(35)29-27(24-15-8-5-9-16-24)23-33(25-17-10-6-11-18-25,26-19-12-7-13-20-26)28-21-14-22-34(28)30(29)32(36)38-4-2/h5-13,15-20,23,28H,3-4,14,21-22H2,1-2H3
InChIKeyGIJHILZJSSYEAW-UHFFFAOYSA-N
MW507.63 g/mol
LogP5.91
Rot. Bonds7

About diethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate

diethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate (PubChem CID 56650142) has the molecular formula C33H33NO4 and a molecular weight of 507.63 g/mol. Its IUPAC name is diethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate
PubChem CID56650142
Molecular FormulaC33H33NO4
Molecular Weight507.63 g/mol
Exact Mass507.24
IUPAC Namediethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2CCCC2C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C33H33NO4/c1-3-37-31(35)29-27(24-15-8-5-9-16-24)23-33(25-17-10-6-11-18-25,26-19-12-7-13-20-26)28-21-14-22-34(28)30(29)32(36)38-4-2/h5-13,15-20,23,28H,3-4,14,21-22H2,1-2H3
InChIKeyGIJHILZJSSYEAW-UHFFFAOYSA-N
XLogP5.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate with MolForge

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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 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 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate?
The IUPAC name of diethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate (CID 56650142) is diethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate?
The canonical SMILES for diethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N2CCCC2C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of diethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate?
The InChIKey is GIJHILZJSSYEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO4/c1-3-37-31(35)29-27(24-15-8-5-9-16-24)23-33(25-17-10-6-11-18-25,26-19-12-7-13-20-26)28-21-14-22-34(28)30(29)32(36)38-4-2/h5-13,15-20,23,28H,3-4,14,21-22H2,1-2H3.
What are the key properties of diethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate?
diethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate has a molecular weight of 507.63 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate is sourced from PubChem (CID 56650142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).