3-benzyl-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C20H22N2O3 — CID 3236266

IUPAC3-benzyl-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCC12C=CC3(CN(Cc4ccccc4)C(=O)C3C1C(=O)NC1CC1)O2
InChIInChI=1S/C20H22N2O3/c1-19-9-10-20(25-19)12-22(11-13-5-3-2-4-6-13)18(24)16(20)15(19)17(23)21-14-7-8-14/h2-6,9-10,14-16H,7-8,11-12H2,1H3,(H,21,23)
InChIKeyHXKGNBCWSGTZND-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.64
Rot. Bonds4

About 3-benzyl-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

3-benzyl-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 3236266) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-benzyl-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID3236266
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-benzyl-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCC12C=CC3(CN(Cc4ccccc4)C(=O)C3C1C(=O)NC1CC1)O2
InChIInChI=1S/C20H22N2O3/c1-19-9-10-20(25-19)12-22(11-13-5-3-2-4-6-13)18(24)16(20)15(19)17(23)21-14-7-8-14/h2-6,9-10,14-16H,7-8,11-12H2,1H3,(H,21,23)
InChIKeyHXKGNBCWSGTZND-UHFFFAOYSA-N
XLogP1.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.64
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
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
Ethyl 2-benzyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 581389
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
(2S,5S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2-carbonitrile
CID 24982150
3-Isopropyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 6-benzylamide 2-tert-butylamide
CID 646943
3-Allyl-7-methyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 6-benzylamide 2-tert-butylamide
CID 648478
3-Allyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 6-benzylamide 2-tert-butylamide
CID 652361
tert-butyl ((2-benzyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-4,7-epoxyisoindol-4-yl)methyl)carbamate
CID 2832294

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of 3-benzyl-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 3236266) is 3-benzyl-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for 3-benzyl-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for 3-benzyl-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CC12C=CC3(CN(Cc4ccccc4)C(=O)C3C1C(=O)NC1CC1)O2.
What is the InChIKey of 3-benzyl-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is HXKGNBCWSGTZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-19-9-10-20(25-19)12-22(11-13-5-3-2-4-6-13)18(24)16(20)15(19)17(23)21-14-7-8-14/h2-6,9-10,14-16H,7-8,11-12H2,1H3,(H,21,23).
What are the key properties of 3-benzyl-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
3-benzyl-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 3236266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).