diethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate

C33H33NO5 — CID 56650473

IUPACdiethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2CCOCC2C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C33H33NO5/c1-3-38-31(35)29-27(24-14-8-5-9-15-24)22-33(25-16-10-6-11-17-25,26-18-12-7-13-19-26)28-23-37-21-20-34(28)30(29)32(36)39-4-2/h5-19,22,28H,3-4,20-21,23H2,1-2H3
InChIKeyAGCUXINAWXTXJV-UHFFFAOYSA-N
MW523.63 g/mol
LogP5.15
Rot. Bonds7

About diethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate

diethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate (PubChem CID 56650473) has the molecular formula C33H33NO5 and a molecular weight of 523.63 g/mol. Its IUPAC name is diethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate
PubChem CID56650473
Molecular FormulaC33H33NO5
Molecular Weight523.63 g/mol
Exact Mass523.24
IUPAC Namediethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2CCOCC2C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C33H33NO5/c1-3-38-31(35)29-27(24-14-8-5-9-15-24)22-33(25-16-10-6-11-17-25,26-18-12-7-13-19-26)28-23-37-21-20-34(28)30(29)32(36)39-4-2/h5-19,22,28H,3-4,20-21,23H2,1-2H3
InChIKeyAGCUXINAWXTXJV-UHFFFAOYSA-N
XLogP5.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze diethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-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 7,9,9-triphenyl-1,2,3,9a-tetrahydropyrrolo[1,2-a]azepine-5,6-dicarboxylate
CID 56650142
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
Diethyl 5-benzhydrylidene-2-benzyl-1-methyl-4-phenylpyrrole-2,3-dicarboxylate
CID 56651153

Frequently Asked Questions

What is the IUPAC name of diethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate?
The IUPAC name of diethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate (CID 56650473) is diethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate.
What is the SMILES notation for diethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate?
The canonical SMILES for diethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N2CCOCC2C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of diethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate?
The InChIKey is AGCUXINAWXTXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO5/c1-3-38-31(35)29-27(24-14-8-5-9-15-24)22-33(25-16-10-6-11-17-25,26-18-12-7-13-19-26)28-23-37-21-20-34(28)30(29)32(36)39-4-2/h5-19,22,28H,3-4,20-21,23H2,1-2H3.
What are the key properties of diethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate?
diethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate has a molecular weight of 523.63 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8,10,10-triphenyl-1,3,4,10a-tetrahydro-[1,4]oxazino[4,3-a]azepine-6,7-dicarboxylate is sourced from PubChem (CID 56650473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).