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

C19H19ClN2O3 — CID 15995452

IUPAC3-[(2-chlorophenyl)methyl]-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESC=CCNC(=O)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2
InChIInChI=1S/C19H19ClN2O3/c1-2-9-21-17(23)15-14-7-8-19(25-14)11-22(18(24)16(15)19)10-12-5-3-4-6-13(12)20/h2-8,14-16H,1,9-11H2,(H,21,23)
InChIKeyTZJACDJCWNSDGB-UHFFFAOYSA-N
MW358.83 g/mol
LogP1.92
Rot. Bonds5

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

3-[(2-chlorophenyl)methyl]-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 15995452) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID15995452
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name3-[(2-chlorophenyl)methyl]-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESC=CCNC(=O)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2
InChIInChI=1S/C19H19ClN2O3/c1-2-9-21-17(23)15-14-7-8-19(25-14)11-22(18(24)16(15)19)10-12-5-3-4-6-13(12)20/h2-8,14-16H,1,9-11H2,(H,21,23)
InChIKeyTZJACDJCWNSDGB-UHFFFAOYSA-N
XLogP1.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 51.92
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-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 122176518
(1S,5R,6R,7S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98184626
(5R,6S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 83277967
(5S,7R)-3-[(2-chlorophenyl)methyl]-N-cyclooctyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 87049821
(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
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
(1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98184647
3-[(2-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 3699994
3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 4248309
3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 4248229
(1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 100632781
(1S)-N-[(2-chlorophenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176532537

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 15995452) is 3-[(2-chlorophenyl)methyl]-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is C=CCNC(=O)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is TZJACDJCWNSDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-2-9-21-17(23)15-14-7-8-19(25-14)11-22(18(24)16(15)19)10-12-5-3-4-6-13(12)20/h2-8,14-16H,1,9-11H2,(H,21,23).
What are the key properties of 3-[(2-chlorophenyl)methyl]-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
3-[(2-chlorophenyl)methyl]-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 358.83 g/mol, XLogP of 1.92, 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]-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 15995452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).