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

C25H25ClN2O3 — CID 4289647

IUPAC3-benzyl-N-[2-(4-chlorophenyl)ethyl]-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)NCCc1ccc(Cl)cc1)O2
InChIInChI=1S/C25H25ClN2O3/c1-24-12-13-25(31-24)16-28(15-18-5-3-2-4-6-18)23(30)21(25)20(24)22(29)27-14-11-17-7-9-19(26)10-8-17/h2-10,12-13,20-21H,11,14-16H2,1H3,(H,27,29)
InChIKeyJLJODGQFBAYRKC-UHFFFAOYSA-N
MW436.94 g/mol
LogP3.37
Rot. Bonds6

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

3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 4289647) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is 3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID4289647
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Name3-benzyl-N-[2-(4-chlorophenyl)ethyl]-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)NCCc1ccc(Cl)cc1)O2
InChIInChI=1S/C25H25ClN2O3/c1-24-12-13-25(31-24)16-28(15-18-5-3-2-4-6-18)23(30)21(25)20(24)22(29)27-14-11-17-7-9-19(26)10-8-17/h2-10,12-13,20-21H,11,14-16H2,1H3,(H,27,29)
InChIKeyJLJODGQFBAYRKC-UHFFFAOYSA-N
XLogP3.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.37
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

3-benzyl-7-methyl-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 126479601
1-[(4-chlorophenyl)methyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 113183699
1-[(4-chlorophenyl)methyl]-6-oxo-N-(2-phenylethyl)piperidine-3-carboxamide
CID 24793091
methyl (1R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310349
(1S,5S,6S,7S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98656852
(1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111080
(5R,6S,7S)-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 91654072
(1R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176532570
(1R,5S,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 40854663
3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 5192158
(1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 163318856
3-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 122176518

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[2-(4-chlorophenyl)ethyl]-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-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 4289647) is 3-benzyl-N-[2-(4-chlorophenyl)ethyl]-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-[2-(4-chlorophenyl)ethyl]-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-[2-(4-chlorophenyl)ethyl]-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)NCCc1ccc(Cl)cc1)O2.
What is the InChIKey of 3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is JLJODGQFBAYRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3/c1-24-12-13-25(31-24)16-28(15-18-5-3-2-4-6-18)23(30)21(25)20(24)22(29)27-14-11-17-7-9-19(26)10-8-17/h2-10,12-13,20-21H,11,14-16H2,1H3,(H,27,29).
What are the key properties of 3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 436.94 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[2-(4-chlorophenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 4289647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).