About 1-[(1S,5R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
1-[(1S,5R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 158759559) has the molecular formula C137H134Cl8F7N21O18
and a molecular weight of 2779.32 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
Frequently Asked Questions
What is the IUPAC name of 1-[(1S,5R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,5R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 158759559) is 1-[(1S,5R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,5R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,5R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(C(F)(F)F)c(Cl)c4)ncnc3cc1OC)C2.C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OC1COC1)C2.C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OCCCN1CCOCC1)C2.C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1O[C@H]1CCOC1)C2.C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc1OC)C2.
What is the InChIKey of 1-[(1S,5R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is IOMJYKVZMAJNLD-KTQRWBKXSA-N. The full InChI is InChI=1S/C31H34Cl2FN5O4.C28H27Cl2FN4O4.C27H25Cl2FN4O4.C26H24ClF3N4O3.C25H24ClFN4O3/c1-2-28(40)39-19-4-5-20(39)15-21(14-19)43-27-16-22-25(17-26(27)42-11-3-8-38-9-12-41-13-10-38)35-18-36-31(22)37-24-7-6-23(32)29(33)30(24)34;1-2-25(36)35-15-3-4-16(35)10-18(9-15)39-23-11-19-22(12-24(23)38-17-7-8-37-13-17)32-14-33-28(19)34-21-6-5-20(29)26(30)27(21)31;1-2-24(35)34-14-3-4-15(34)8-16(7-14)37-22-9-18-21(10-23(22)38-17-11-36-12-17)31-13-32-27(18)33-20-6-5-19(28)25(29)26(20)30;1-3-24(35)34-15-5-6-16(34)10-17(9-15)37-23-11-18-21(12-22(23)36-2)31-13-32-25(18)33-14-4-7-19(20(27)8-14)26(28,29)30;1-3-24(32)31-15-5-6-16(31)10-17(9-15)34-23-11-18-21(12-22(23)33-2)28-13-29-25(18)30-14-4-7-20(27)19(26)8-14/h2,6-7,16-21H,1,3-5,8-15H2,(H,35,36,37);2,5-6,11-12,14-18H,1,3-4,7-10,13H2,(H,32,33,34);2,5-6,9-10,13-17H,1,3-4,7-8,11-12H2,(H,31,32,33);3-4,7-8,11-13,15-17H,1,5-6,9-10H2,2H3,(H,31,32,33);3-4,7-8,11-13,15-17H,1,5-6,9-10H2,2H3,(H,28,29,30)/t19-,20+,21?;15-,16+,17-,18?;14-,15+,16?;2*15-,16+,17?/m.0.../s1.
What are the key properties of 1-[(1S,5R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
1-[(1S,5R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 2779.32 g/mol, XLogP of 29.17, 36 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 158759559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).