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

C23H20Cl2N2O3 — CID 4248222

IUPACN,3-bis[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2
InChIInChI=1S/C23H20Cl2N2O3/c24-16-7-3-1-5-14(16)11-26-21(28)19-18-9-10-23(30-18)13-27(22(29)20(19)23)12-15-6-2-4-8-17(15)25/h1-10,18-20H,11-13H2,(H,26,28)
InChIKeyGAJPJLXYIVANED-UHFFFAOYSA-N
MW443.33 g/mol
LogP3.59
Rot. Bonds5

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

N,3-bis[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 4248222) has the molecular formula C23H20Cl2N2O3 and a molecular weight of 443.33 g/mol. Its IUPAC name is N,3-bis[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound NameN,3-bis[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID4248222
Molecular FormulaC23H20Cl2N2O3
Molecular Weight443.33 g/mol
Exact Mass442.09
IUPAC NameN,3-bis[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2
InChIInChI=1S/C23H20Cl2N2O3/c24-16-7-3-1-5-14(16)11-26-21(28)19-18-9-10-23(30-18)13-27(22(29)20(19)23)12-15-6-2-4-8-17(15)25/h1-10,18-20H,11-13H2,(H,26,28)
InChIKeyGAJPJLXYIVANED-UHFFFAOYSA-N
XLogP3.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 53.59
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 N,3-bis[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of N,3-bis[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 4248222) is N,3-bis[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for N,3-bis[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for N,3-bis[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(NCc1ccccc1Cl)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2.
What is the InChIKey of N,3-bis[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is GAJPJLXYIVANED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O3/c24-16-7-3-1-5-14(16)11-26-21(28)19-18-9-10-23(30-18)13-27(22(29)20(19)23)12-15-6-2-4-8-17(15)25/h1-10,18-20H,11-13H2,(H,26,28).
What are the key properties of N,3-bis[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
N,3-bis[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 443.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-bis[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 4248222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).