dimethyl 1-[2-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate

C26H26N2O6 — CID 168648845

IUPACdimethyl 1-[2-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NCCc2ccccc2OC)C=CC=C1
InChIInChI=1S/C26H26N2O6/c1-32-22-14-7-4-10-18(22)15-16-27-24(29)19-11-5-6-13-21(19)28-17-9-8-12-20(25(30)33-2)23(28)26(31)34-3/h4-14,17H,15-16H2,1-3H3,(H,27,29)
InChIKeyHFVMBNHZXBGQJN-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.16
Rot. Bonds8

About dimethyl 1-[2-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648845) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is dimethyl 1-[2-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168648845
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Namedimethyl 1-[2-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NCCc2ccccc2OC)C=CC=C1
InChIInChI=1S/C26H26N2O6/c1-32-22-14-7-4-10-18(22)15-16-27-24(29)19-11-5-6-13-21(19)28-17-9-8-12-20(25(30)33-2)23(28)26(31)34-3/h4-14,17H,15-16H2,1-3H3,(H,27,29)
InChIKeyHFVMBNHZXBGQJN-UHFFFAOYSA-N
XLogP3.16
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate (CID 168648845) is dimethyl 1-[2-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NCCc2ccccc2OC)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is HFVMBNHZXBGQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-32-22-14-7-4-10-18(22)15-16-27-24(29)19-11-5-6-13-21(19)28-17-9-8-12-20(25(30)33-2)23(28)26(31)34-3/h4-14,17H,15-16H2,1-3H3,(H,27,29).
What are the key properties of dimethyl 1-[2-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 462.50 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).