3-benzyl-N-(furan-2-ylmethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C22H22N2O4 — CID 3235888

IUPAC3-benzyl-N-(furan-2-ylmethyl)-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)NCc1ccco1)O2
InChIInChI=1S/C22H22N2O4/c1-21-9-10-22(28-21)14-24(13-15-6-3-2-4-7-15)20(26)18(22)17(21)19(25)23-12-16-8-5-11-27-16/h2-11,17-18H,12-14H2,1H3,(H,23,25)
InChIKeyOWGQHWVHMOBBLL-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.27
Rot. Bonds5

About 3-benzyl-N-(furan-2-ylmethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

3-benzyl-N-(furan-2-ylmethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 3235888) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-benzyl-N-(furan-2-ylmethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(furan-2-ylmethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID3235888
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-benzyl-N-(furan-2-ylmethyl)-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)NCc1ccco1)O2
InChIInChI=1S/C22H22N2O4/c1-21-9-10-22(28-21)14-24(13-15-6-3-2-4-7-15)20(26)18(22)17(21)19(25)23-12-16-8-5-11-27-16/h2-11,17-18H,12-14H2,1H3,(H,23,25)
InChIKeyOWGQHWVHMOBBLL-UHFFFAOYSA-N
XLogP2.27
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Methoxy-benzoyl)-piperidine-4-carboxylic acid (furan-2-ylmethyl)-amide
CID 4989910
2-(Furan-2-ylmethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 2772034
Methyl 2-(furan-2-ylmethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 2943279
Ethyl 2-[6-[(2-methoxyphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5307290
2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(furan-2-ylmethyl)-3-phenylpropanamide
CID 645887
3-(3,5-Dimethyl-phenyl)-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid [(furan-2-ylmethyl)-carbamoyl]-methyl ester
CID 651940
4-(1,3-dioxoisoindol-2-yl)-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
CID 1164668
Cambridge id 7028277
CID 2924669
N-(2-furylmethyl)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 3242986
N-(2-furylmethyl)-2-(4-methylbenzyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 3243023
(3aS,6R,7aR)-propyl 2-(furan-2-ylmethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389998
N-(furan-2-ylmethyl)-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 796248

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 3235888) is 3-benzyl-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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)NCc1ccco1)O2.
What is the InChIKey of 3-benzyl-N-(furan-2-ylmethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is OWGQHWVHMOBBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-21-9-10-22(28-21)14-24(13-15-6-3-2-4-7-15)20(26)18(22)17(21)19(25)23-12-16-8-5-11-27-16/h2-11,17-18H,12-14H2,1H3,(H,23,25).
What are the key properties of 3-benzyl-N-(furan-2-ylmethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
3-benzyl-N-(furan-2-ylmethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(furan-2-ylmethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 3235888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).