(1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

C21H21ClN2O3 — CID 125432036

IUPAC(1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESC[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCc1cccc(Cl)c1
InChIInChI=1S/C21H21ClN2O3/c1-21-12-16(15-7-2-3-8-17(15)27-21)18(19(23)25)20(26)24(21)10-9-13-5-4-6-14(22)11-13/h2-8,11,16,18H,9-10,12H2,1H3,(H2,23,25)/t16-,18+,21-/m0/s1
InChIKeyKZNRTTVSFYBETN-CDXJDZJCSA-N
MW384.86 g/mol
LogP3.11
Rot. Bonds4

About (1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

(1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 125432036) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is (1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID125432036
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name(1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESC[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCc1cccc(Cl)c1
InChIInChI=1S/C21H21ClN2O3/c1-21-12-16(15-7-2-3-8-17(15)27-21)18(19(23)25)20(26)24(21)10-9-13-5-4-6-14(22)11-13/h2-8,11,16,18H,9-10,12H2,1H3,(H2,23,25)/t16-,18+,21-/m0/s1
InChIKeyKZNRTTVSFYBETN-CDXJDZJCSA-N
XLogP3.11
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,9R,12S)-10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429237
(1R,9S,12R)-10-(3-hydroxypropyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429223
(1R,9R,12S)-9-methyl-11-oxo-10-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125428591
(1R,9R,12R)-10-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125427921
10-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 128962965
(1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429736
(1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125431099
10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 128962649
(1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125428715
10-[3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 127254476
(1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125427985
(1R,9S,12S)-10-(2-methoxyethyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 7263628

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The IUPAC name of (1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 125432036) is (1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for (1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The canonical SMILES for (1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCc1cccc(Cl)c1.
What is the InChIKey of (1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is KZNRTTVSFYBETN-CDXJDZJCSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-21-12-16(15-7-2-3-8-17(15)27-21)18(19(23)25)20(26)24(21)10-9-13-5-4-6-14(22)11-13/h2-8,11,16,18H,9-10,12H2,1H3,(H2,23,25)/t16-,18+,21-/m0/s1.
What are the key properties of (1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
(1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 384.86 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 125432036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).