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

C24H24N2O3 — CID 4050462

IUPACN-benzyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1ccc(CN2CC34C=CC(O3)C(C(=O)NCc3ccccc3)C4C2=O)cc1
InChIInChI=1S/C24H24N2O3/c1-16-7-9-18(10-8-16)14-26-15-24-12-11-19(29-24)20(21(24)23(26)28)22(27)25-13-17-5-3-2-4-6-17/h2-12,19-21H,13-15H2,1H3,(H,25,27)
InChIKeyYECNWLQNURTIIE-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.59
Rot. Bonds5

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

N-benzyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 4050462) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-benzyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID4050462
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC NameN-benzyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1ccc(CN2CC34C=CC(O3)C(C(=O)NCc3ccccc3)C4C2=O)cc1
InChIInChI=1S/C24H24N2O3/c1-16-7-9-18(10-8-16)14-26-15-24-12-11-19(29-24)20(21(24)23(26)28)22(27)25-13-17-5-3-2-4-6-17/h2-12,19-21H,13-15H2,1H3,(H,25,27)
InChIKeyYECNWLQNURTIIE-UHFFFAOYSA-N
XLogP2.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of N-benzyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 4050462) is N-benzyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for N-benzyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for N-benzyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is Cc1ccc(CN2CC34C=CC(O3)C(C(=O)NCc3ccccc3)C4C2=O)cc1.
What is the InChIKey of N-benzyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is YECNWLQNURTIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-16-7-9-18(10-8-16)14-26-15-24-12-11-19(29-24)20(21(24)23(26)28)22(27)25-13-17-5-3-2-4-6-17/h2-12,19-21H,13-15H2,1H3,(H,25,27).
What are the key properties of N-benzyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
N-benzyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 4050462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).