Basic information
- CAS
214287-90-8- Standard SMILES
O=C1Nc2ccc(F)c(F)c2[C@@](C#CC2CC2)(C(F)(F)F)N1- InChIKey
QCNJQJJFXFJVCX-ZDUSSCGKSA-N- Molecular formula
- C14H9F5N2O
- Average molar mass
- 316.23 g/mol
- Monoisotopic mass
- 316.06350373
Overview
structure in first source
Names & identifiers
- Preferred name
- Dpc 963
- IUPAC
- (4S)-4-(2-cyclopropylethynyl)-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
- English name
- 2(1H)-Quinazolinone, 4-(2-cyclopropylethynyl)-5,6-difluoro-3,4-dihydro-4-(trifluoromethyl)-, (4S)-
- Molecular formula
- C14H9F5N2O
- Molecular weight
- 316.23
Names & synonyms
214287-90-8DPC-963DPC 963XEW2AAG1ISDTXSID801757002(1H)-Quinazolinone, 4-(cyclopropylethynyl)-5,6-difluoro-3,4-dihydro-4-(trifluoromethyl)-, (4S)-RefChem:920646DTXCID9098191(4s)-4-(cyclopropylethynyl)-5,6-difluoro-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1h)-one(S)-4-(Cyclopropylethynyl)-5,6-difluoro-4-(trifluoromethyl)-3,4-dihydroquinazolin-2(1H)-one(4S)-4-(2-cyclopropylethynyl)-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-oneDMP-963
Show more names
DMP963DMP 9632(1H)-Quinazolinone, 4-(2-cyclopropylethynyl)-5,6-difluoro-3,4-dihydro-4-(trifluoromethyl)-, (4S)-
(4S)-4-Cyclopropylethynyl-5,6-difluoro-4-trifluoromethyl-3,4-dihydro-1H-quinazolin-2-oneQCNJQJJFXFJVCX-ZDUSSCGKSA-NUNII-XEW2AAG1ISCHEMBL62039orb1700700SCHEMBL4576238SCHEMBL29400467AKOS030532151
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 546
Physicochemical properties
- Melting point
- 187 °C · 187 °C
- Boiling point
- 340.3 · 340.3±42.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- 7.84 · 7.84±0.40(Predicted)
- FDA UNII
- 2 AAG1IS · XEW2AAG1IS
Chemistry & industry
Applications
UsesDPC-963 is an oral active non-nucleoside reverse transcriptase inhibitor with the IC50 of 18 nM. DPC-963 can be used for study of HIV[1][2].
Suppliers4 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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