3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C25H25ClN2O3 — CID 4289647

IUPAC3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCC12C=CC3(CN(Cc4ccccc4)C(=O)C3C1C(=O)NCCc1ccc(Cl)cc1)O2
InChIInChI=1S/C25H25ClN2O3/c1-24-12-13-25(31-24)16-28(15-18-5-3-2-4-6-18)23(30)21(25)20(24)22(29)27-14-11-17-7-9-19(26)10-8-17/h2-10,12-13,20-21H,11,14-16H2,1H3,(H,27,29)
InChIKeyJLJODGQFBAYRKC-UHFFFAOYSA-N
MW436.94 g/mol
LogP3.37
Rot. Bonds6

About 3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 4289647) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is 3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID4289647
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Name3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCC12C=CC3(CN(Cc4ccccc4)C(=O)C3C1C(=O)NCCc1ccc(Cl)cc1)O2
InChIInChI=1S/C25H25ClN2O3/c1-24-12-13-25(31-24)16-28(15-18-5-3-2-4-6-18)23(30)21(25)20(24)22(29)27-14-11-17-7-9-19(26)10-8-17/h2-10,12-13,20-21H,11,14-16H2,1H3,(H,27,29)
InChIKeyJLJODGQFBAYRKC-UHFFFAOYSA-N
XLogP3.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of 3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 4289647) is 3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for 3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for 3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CC12C=CC3(CN(Cc4ccccc4)C(=O)C3C1C(=O)NCCc1ccc(Cl)cc1)O2.
What is the InChIKey of 3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is JLJODGQFBAYRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c1-24-12-13-25(31-24)16-28(15-18-5-3-2-4-6-18)23(30)21(25)20(24)22(29)27-14-11-17-7-9-19(26)10-8-17/h2-10,12-13,20-21H,11,14-16H2,1H3,(H,27,29).
What are the key properties of 3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 436.94 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 4289647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).