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

C24H23ClN2O3 — CID 22421981

IUPACN-[(2-chlorophenyl)methyl]-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)NCc3ccccc3Cl)C4C2=O)cc1
InChIInChI=1S/C24H23ClN2O3/c1-15-6-8-16(9-7-15)13-27-14-24-11-10-19(30-24)20(21(24)23(27)29)22(28)26-12-17-4-2-3-5-18(17)25/h2-11,19-21H,12-14H2,1H3,(H,26,28)
InChIKeyCBSYQQRQNKRNDT-UHFFFAOYSA-N
MW422.91 g/mol
LogP3.25
Rot. Bonds5

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

N-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 22421981) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID22421981
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC NameN-[(2-chlorophenyl)methyl]-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)NCc3ccccc3Cl)C4C2=O)cc1
InChIInChI=1S/C24H23ClN2O3/c1-15-6-8-16(9-7-15)13-27-14-24-11-10-19(30-24)20(21(24)23(27)29)22(28)26-12-17-4-2-3-5-18(17)25/h2-11,19-21H,12-14H2,1H3,(H,26,28)
InChIKeyCBSYQQRQNKRNDT-UHFFFAOYSA-N
XLogP3.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5309435
N-butyl-2-(2-chlorobenzyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 3244702
N-(3-methoxypropyl)-2-(4-methylbenzyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 3245502
3-[(2-chlorophenyl)methyl]-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 4248226
N-butyl-2-(4-methylbenzyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 3241940
3-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 15996077
N-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 22421982
3-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 4095923
3-[(2-Chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 4103127
N,2-bis(2-chlorobenzyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 4248222
3-[(2-Chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 3699994
3-[(4-methylphenyl)methyl]-4-oxo-N-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 4050461

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 22421981) is N-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-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)NCc3ccccc3Cl)C4C2=O)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is CBSYQQRQNKRNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-15-6-8-16(9-7-15)13-27-14-24-11-10-19(30-24)20(21(24)23(27)29)22(28)26-12-17-4-2-3-5-18(17)25/h2-11,19-21H,12-14H2,1H3,(H,26,28).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
N-[(2-chlorophenyl)methyl]-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 422.91 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-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 22421981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).