Ethyl 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.0~2,6~.0~8,12~]tridec-4-ene-5-carboxylate
Completing data — refresh the page later to see the latest
Basic information
- CAS
321385-52-8- Standard SMILES
CCOC(=O)C1=NOC2C3CC(C12)C1C(=O)N(N(C)c2ncc(C(F)(F)F)cc2Cl)C(=O)C31- InChIKey
BEFSELWFUMNQME-UHFFFAOYSA-N- Molecular formula
- C20H18ClF3N4O5
- Average molar mass
- 486.8 g/mol
- Monoisotopic mass
- 486.0917819
Names & identifiers
- Preferred name
- Ethyl 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.0~2,6~.0~8,12~]tridec-4-ene-5-carboxylate
- IUPAC
- ethyl 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate
- English name
- ETHYL 10-[[3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL](METHYL)AMINO]-9,11-DIOXO-3-OXA-4,10-DIAZATETRACYCLO[5.5.1.0(2,6).0(8,12)]TRIDEC-4-ENE-5-CARBOXYLATE
- Molecular formula
- C20H18ClF3N4O5
- Molecular weight
- 486.83
Names & synonyms
321385-52-8ethyl 10-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.0~2,6~.0~8,12~]tridec-4-ene-5-carboxylateethyl 10-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.0^{2,6}.0^{8,12}]tridec-4-ene-5-carboxylateethyl 10-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-methylamino]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylateAKOS00507549210L-949ethyl10-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl](methyl)amino}-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.0^{2,6}.0^{8,12}]tridec-4-ene-5-carboxylateETHYL 10-[[3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL](METHYL)AMINO]-9,11-DIOXO-3-OXA-4,10-DIAZATETRACYCLO[5.5.1.0(2,6).0(8,12)]TRIDEC-4-ENE-5-CARBOXYLATE4,8-Methano-4H-pyrrolo[3,4-f]-1,2-benzisoxazole-3-carboxylic acid, 6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3a,4a,5,6,7,7a,8,8a-octahydro-5,7-dioxo-, ethyl ester
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 917
Physicochemical properties
- Boiling point
- 548.9 · 548.9±60.0 °C(Predicted)
- Density
- 1.8 · 1.80±0.1 g/cm3(Predicted)
- pka
- 0.72 · 0.72±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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