dimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate

C35H39NO4 — CID 56650140

IUPACdimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate
SMILESCCCCN1C(C(=O)OC)=C(C(=O)OC)C(c2ccccc2)=CC(c2ccccc2)(c2ccccc2)C1CCC
InChIInChI=1S/C35H39NO4/c1-5-7-24-36-30(17-6-2)35(27-20-13-9-14-21-27,28-22-15-10-16-23-28)25-29(26-18-11-8-12-19-26)31(33(37)39-3)32(36)34(38)40-4/h8-16,18-23,25,30H,5-7,17,24H2,1-4H3
InChIKeyKRDRUJNDURZVRL-UHFFFAOYSA-N
MW537.70 g/mol
LogP6.94
Rot. Bonds10

About dimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate

dimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate (PubChem CID 56650140) has the molecular formula C35H39NO4 and a molecular weight of 537.70 g/mol. Its IUPAC name is dimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate
PubChem CID56650140
Molecular FormulaC35H39NO4
Molecular Weight537.70 g/mol
Exact Mass537.29
IUPAC Namedimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate
SMILESCCCCN1C(C(=O)OC)=C(C(=O)OC)C(c2ccccc2)=CC(c2ccccc2)(c2ccccc2)C1CCC
InChIInChI=1S/C35H39NO4/c1-5-7-24-36-30(17-6-2)35(27-20-13-9-14-21-27,28-22-15-10-16-23-28)25-29(26-18-11-8-12-19-26)31(33(37)39-3)32(36)34(38)40-4/h8-16,18-23,25,30H,5-7,17,24H2,1-4H3
InChIKeyKRDRUJNDURZVRL-UHFFFAOYSA-N
XLogP6.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-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-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
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-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate?
The IUPAC name of dimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate (CID 56650140) is dimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate?
The canonical SMILES for dimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate is CCCCN1C(C(=O)OC)=C(C(=O)OC)C(c2ccccc2)=CC(c2ccccc2)(c2ccccc2)C1CCC.
What is the InChIKey of dimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate?
The InChIKey is KRDRUJNDURZVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO4/c1-5-7-24-36-30(17-6-2)35(27-20-13-9-14-21-27,28-22-15-10-16-23-28)25-29(26-18-11-8-12-19-26)31(33(37)39-3)32(36)34(38)40-4/h8-16,18-23,25,30H,5-7,17,24H2,1-4H3.
What are the key properties of dimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate?
dimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate has a molecular weight of 537.70 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-butyl-3,3,5-triphenyl-2-propyl-2H-azepine-6,7-dicarboxylate is sourced from PubChem (CID 56650140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).