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

C41H35NO4 — CID 56650141

IUPACdimethyl 1-benzyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(Cc2ccccc2)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C41H35NO4/c1-45-39(43)36-35(31-20-10-4-11-21-31)28-41(33-24-14-6-15-25-33,34-26-16-7-17-27-34)38(32-22-12-5-13-23-32)42(37(36)40(44)46-2)29-30-18-8-3-9-19-30/h3-28,38H,29H2,1-2H3
InChIKeyJYOIOIJNQQXKBG-UHFFFAOYSA-N
MW605.73 g/mol
LogP7.91
Rot. Bonds8

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

dimethyl 1-benzyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate (PubChem CID 56650141) has the molecular formula C41H35NO4 and a molecular weight of 605.73 g/mol. Its IUPAC name is dimethyl 1-benzyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
PubChem CID56650141
Molecular FormulaC41H35NO4
Molecular Weight605.73 g/mol
Exact Mass605.26
IUPAC Namedimethyl 1-benzyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(Cc2ccccc2)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C41H35NO4/c1-45-39(43)36-35(31-20-10-4-11-21-31)28-41(33-24-14-6-15-25-33,34-26-16-7-17-27-34)38(32-22-12-5-13-23-32)42(37(36)40(44)46-2)29-30-18-8-3-9-19-30/h3-28,38H,29H2,1-2H3
InChIKeyJYOIOIJNQQXKBG-UHFFFAOYSA-N
XLogP7.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.73
LogP ≤ 57.91
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 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
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 dimethyl 1-benzyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate (CID 56650141) is dimethyl 1-benzyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(Cc2ccccc2)C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of dimethyl 1-benzyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
The InChIKey is JYOIOIJNQQXKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35NO4/c1-45-39(43)36-35(31-20-10-4-11-21-31)28-41(33-24-14-6-15-25-33,34-26-16-7-17-27-34)38(32-22-12-5-13-23-32)42(37(36)40(44)46-2)29-30-18-8-3-9-19-30/h3-28,38H,29H2,1-2H3.
What are the key properties of dimethyl 1-benzyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
dimethyl 1-benzyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate has a molecular weight of 605.73 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate is sourced from PubChem (CID 56650141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).