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

C37H35NO4 — CID 56650814

IUPACdimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(C(C)C)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C37H35NO4/c1-26(2)38-33(36(40)42-4)32(35(39)41-3)31(27-17-9-5-10-18-27)25-37(29-21-13-7-14-22-29,30-23-15-8-16-24-30)34(38)28-19-11-6-12-20-28/h5-26,34H,1-4H3
InChIKeyAZPNMYCWQJLJQB-UHFFFAOYSA-N
MW557.69 g/mol
LogP7.12
Rot. Bonds7

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

dimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate (PubChem CID 56650814) has the molecular formula C37H35NO4 and a molecular weight of 557.69 g/mol. Its IUPAC name is dimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate
PubChem CID56650814
Molecular FormulaC37H35NO4
Molecular Weight557.69 g/mol
Exact Mass557.26
IUPAC Namedimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(C(C)C)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C37H35NO4/c1-26(2)38-33(36(40)42-4)32(35(39)41-3)31(27-17-9-5-10-18-27)25-37(29-21-13-7-14-22-29,30-23-15-8-16-24-30)34(38)28-19-11-6-12-20-28/h5-26,34H,1-4H3
InChIKeyAZPNMYCWQJLJQB-UHFFFAOYSA-N
XLogP7.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 57.12
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 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
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
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 dimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate?
The IUPAC name of dimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate (CID 56650814) is dimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate?
The canonical SMILES for dimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(C(C)C)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of dimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate?
The InChIKey is AZPNMYCWQJLJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO4/c1-26(2)38-33(36(40)42-4)32(35(39)41-3)31(27-17-9-5-10-18-27)25-37(29-21-13-7-14-22-29,30-23-15-8-16-24-30)34(38)28-19-11-6-12-20-28/h5-26,34H,1-4H3.
What are the key properties of dimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate?
dimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate has a molecular weight of 557.69 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3,3,5-tetraphenyl-1-propan-2-yl-2H-azepine-6,7-dicarboxylate is sourced from PubChem (CID 56650814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).