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

C23H20ClFN2O3 — CID 15996077

IUPAC3-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2
InChIInChI=1S/C23H20ClFN2O3/c24-17-4-2-1-3-15(17)12-27-13-23-10-9-18(30-23)19(20(23)22(27)29)21(28)26-11-14-5-7-16(25)8-6-14/h1-10,18-20H,11-13H2,(H,26,28)
InChIKeyBDICFONTWMELFH-UHFFFAOYSA-N
MW426.88 g/mol
LogP3.08
Rot. Bonds5

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

3-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 15996077) has the molecular formula C23H20ClFN2O3 and a molecular weight of 426.88 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID15996077
Molecular FormulaC23H20ClFN2O3
Molecular Weight426.88 g/mol
Exact Mass426.11
IUPAC Name3-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2
InChIInChI=1S/C23H20ClFN2O3/c24-17-4-2-1-3-15(17)12-27-13-23-10-9-18(30-23)19(20(23)22(27)29)21(28)26-11-14-5-7-16(25)8-6-14/h1-10,18-20H,11-13H2,(H,26,28)
InChIKeyBDICFONTWMELFH-UHFFFAOYSA-N
XLogP3.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 53.08
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-fluorophenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5307639
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-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 16003131
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
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
2-(2-Chloro-6-fluorobenzyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 3157614

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of 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) is 3-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(NCc1ccc(F)cc1)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is BDICFONTWMELFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O3/c24-17-4-2-1-3-15(17)12-27-13-23-10-9-18(30-23)19(20(23)22(27)29)21(28)26-11-14-5-7-16(25)8-6-14/h1-10,18-20H,11-13H2,(H,26,28).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
3-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 426.88 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 15996077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).