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

C20H23ClN2O3 — CID 3244702

IUPACN-butyl-3-[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCCCCNC(=O)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2
InChIInChI=1S/C20H23ClN2O3/c1-2-3-10-22-18(24)16-15-8-9-20(26-15)12-23(19(25)17(16)20)11-13-6-4-5-7-14(13)21/h4-9,15-17H,2-3,10-12H2,1H3,(H,22,24)
InChIKeyYAIXJKZQJNOCPD-UHFFFAOYSA-N
MW374.87 g/mol
LogP2.54
Rot. Bonds6

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

N-butyl-3-[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 3244702) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is N-butyl-3-[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID3244702
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC NameN-butyl-3-[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCCCCNC(=O)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2
InChIInChI=1S/C20H23ClN2O3/c1-2-3-10-22-18(24)16-15-8-9-20(26-15)12-23(19(25)17(16)20)11-13-6-4-5-7-14(13)21/h4-9,15-17H,2-3,10-12H2,1H3,(H,22,24)
InChIKeyYAIXJKZQJNOCPD-UHFFFAOYSA-N
XLogP2.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
Ethyl 2-[4-oxo-6-(2-phenylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5308085
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-(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
tert-butyl ((2-benzyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-4-yl)methyl)carbamate
CID 2832294
2-benzyl-N-cyclopropyl-6-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 3236266
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

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of N-butyl-3-[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 3244702) is N-butyl-3-[(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-butyl-3-[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for N-butyl-3-[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CCCCNC(=O)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2.
What is the InChIKey of N-butyl-3-[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is YAIXJKZQJNOCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-2-3-10-22-18(24)16-15-8-9-20(26-15)12-23(19(25)17(16)20)11-13-6-4-5-7-14(13)21/h4-9,15-17H,2-3,10-12H2,1H3,(H,22,24).
What are the key properties of N-butyl-3-[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
N-butyl-3-[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 374.87 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 3244702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).