(3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-oxazol-5-yl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinoxalin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5-methyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile

C76H61ClF3N13O9S — CID 161347809

About (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-oxazol-5-yl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinoxalin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5-methyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile

(3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-oxazol-5-yl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinoxalin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5-methyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile (PubChem CID 161347809) has the molecular formula C76H61ClF3N13O9S and a molecular weight of 1424.92 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-oxazol-5-yl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinoxalin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5-methyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile.

Molecular Properties

• Compound Name: (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-oxazol-5-yl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinoxalin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5-methyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile
• PubChem CID: 161347809
• Molecular Formula: C76H61ClF3N13O9S
• Molecular Weight: 1424.92 g/mol
• Exact Mass: 1423.41
• IUPAC Name: (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-oxazol-5-yl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinoxalin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5-methyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile
• SMILES: Cc1cc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C(F)(F)F)cc4N=C23)on1.Cc1cc2c(s1)N=C1N(c3ccc(C#N)c(Cl)c3)CC[C@@]1(O)C2=O.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nc(C)ccc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nccnc4c3)C1=N2
• InChI: InChI=1S/C22H19N3O2.C20H16N4O2.C17H12ClN3O2S.C17H14F3N3O3/c1-13-3-7-19-17(11-13)20(26)22(27)9-10-25(21(22)24-19)16-6-8-18-15(12-16)5-4-14(2)23-18;1-12-2-4-15-14(10-12)18(25)20(26)6-9-24(19(20)23-15)13-3-5-16-17(11-13)22-8-7-21-16;1-9-6-12-14(22)17(23)4-5-21(16(17)20-15(12)24-9)11-3-2-10(8-19)13(18)7-11;1-8-5-10-12(7-11(8)17(18,19)20)21-15-16(25,14(10)24)3-4-23(15)13-6-9(2)22-26-13/h3-8,11-12,27H,9-10H2,1-2H3;2-5,7-8,10-11,26H,6,9H2,1H3;2-3,6-7,23H,4-5H2,1H3;5-7,25H,3-4H2,1-2H3/t22-;20-;17-;16-/m1111/s1
• InChIKey: VNNPJIHXHNYYKT-ZUJLUPFWSA-N
• XLogP: 13.15
• TPSA: 300.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 4
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.92
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-oxazol-5-yl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinoxalin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5-methyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile?

The IUPAC name of (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-oxazol-5-yl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinoxalin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5-methyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile (CID 161347809) is (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-oxazol-5-yl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinoxalin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5-methyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile.

What is the SMILES notation for (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-oxazol-5-yl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinoxalin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5-methyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile?

The canonical SMILES for (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-oxazol-5-yl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinoxalin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5-methyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile is Cc1cc(N2CC[C@@]3(O)C(=O)c4cc(C)c(C(F)(F)F)cc4N=C23)on1.Cc1cc2c(s1)N=C1N(c3ccc(C#N)c(Cl)c3)CC[C@@]1(O)C2=O.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nc(C)ccc4c3)C1=N2.Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4nccnc4c3)C1=N2.

What is the InChIKey of (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-oxazol-5-yl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinoxalin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5-methyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile?

The InChIKey is VNNPJIHXHNYYKT-ZUJLUPFWSA-N. The full InChI is InChI=1S/C22H19N3O2.C20H16N4O2.C17H12ClN3O2S.C17H14F3N3O3/c1-13-3-7-19-17(11-13)20(26)22(27)9-10-25(21(22)24-19)16-6-8-18-15(12-16)5-4-14(2)23-18;1-12-2-4-15-14(10-12)18(25)20(26)6-9-24(19(20)23-15)13-3-5-16-17(11-13)22-8-7-21-16;1-9-6-12-14(22)17(23)4-5-21(16(17)20-15(12)24-9)11-3-2-10(8-19)13(18)7-11;1-8-5-10-12(7-11(8)17(18,19)20)21-15-16(25,14(10)24)3-4-23(15)13-6-9(2)22-26-13/h3-8,11-12,27H,9-10H2,1-2H3;2-5,7-8,10-11,26H,6,9H2,1H3;2-3,6-7,23H,4-5H2,1H3;5-7,25H,3-4H2,1-2H3/t22-;20-;17-;16-/m1111/s1.

What are the key properties of (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-oxazol-5-yl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinoxalin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5-methyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile?

(3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-oxazol-5-yl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinoxalin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5-methyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile has a molecular weight of 1424.92 g/mol, XLogP of 13.15, 4 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-3a-hydroxy-6-methyl-1-(3-methyl-1,2-oxazol-5-yl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6-methyl-1-quinoxalin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;2-chloro-4-[(9S)-9-hydroxy-5-methyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile is sourced from PubChem (CID 161347809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).