dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate

C23H27N3O5 — CID 168647412

IUPACdimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCCN(C(C)=O)CC3)cc2)C=CC=C1
InChIInChI=1S/C23H27N3O5/c1-17(27)24-12-6-13-25(16-15-24)18-8-10-19(11-9-18)26-14-5-4-7-20(22(28)30-2)21(26)23(29)31-3/h4-5,7-11,14H,6,12-13,15-16H2,1-3H3
InChIKeyHIYRKOYGQWVWOA-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.24
Rot. Bonds4

About dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647412) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168647412
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Namedimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCCN(C(C)=O)CC3)cc2)C=CC=C1
InChIInChI=1S/C23H27N3O5/c1-17(27)24-12-6-13-25(16-15-24)18-8-10-19(11-9-18)26-14-5-4-7-20(22(28)30-2)21(26)23(29)31-3/h4-5,7-11,14H,6,12-13,15-16H2,1-3H3
InChIKeyHIYRKOYGQWVWOA-UHFFFAOYSA-N
XLogP2.24
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168647555
dimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168649315
dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate
CID 168646968
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
CID 168649548
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591
dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168650157
dimethyl 1-(3-chloro-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168646982
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
dimethyl 1-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]azepine-2,3-dicarboxylate
CID 168649676

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate (CID 168647412) is dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCCN(C(C)=O)CC3)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is HIYRKOYGQWVWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-17(27)24-12-6-13-25(16-15-24)18-8-10-19(11-9-18)26-14-5-4-7-20(22(28)30-2)21(26)23(29)31-3/h4-5,7-11,14H,6,12-13,15-16H2,1-3H3.
What are the key properties of dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 425.49 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).