(3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-5-ethyl-9-hydroxy-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one

C102H80F5N15O11S2 — CID 160933359

About (3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-5-ethyl-9-hydroxy-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one

(3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-5-ethyl-9-hydroxy-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one (PubChem CID 160933359) has the molecular formula C102H80F5N15O11S2 and a molecular weight of 1850.98 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-5-ethyl-9-hydroxy-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one.

Molecular Properties

• Compound Name: (3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-5-ethyl-9-hydroxy-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one
• PubChem CID: 160933359
• Molecular Formula: C102H80F5N15O11S2
• Molecular Weight: 1850.98 g/mol
• Exact Mass: 1849.55
• IUPAC Name: (3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-5-ethyl-9-hydroxy-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one
• SMILES: CCc1cc2c(s1)N=C1N(c3ccc4ncccc4c3)CC[C@@]1(O)C2=O.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4ncccc4c3)C1=N2.Cc1cc2c(cc1F)C(=O)[C@]1(O)CCN(c3ccc4ncccc4c3)C1=N2.Cc1nc2cc(N3CC[C@@]4(O)C(=O)c5cc(F)c(C)cc5N=C34)ccc2o1.O=C1c2cc(C(F)(F)F)ccc2N=C2N(c3ccc4ncsc4c3)CC[C@@]12O
• InChI: InChI=1S/C22H19N3O2.C21H16FN3O2.C20H16FN3O3.C20H17N3O2S.C19H12F3N3O2S/c1-13-10-17-19(11-14(13)2)24-21-22(27,20(17)26)7-9-25(21)16-5-6-18-15(12-16)4-3-8-23-18;1-12-9-18-15(11-16(12)22)19(26)21(27)6-8-25(20(21)24-18)14-4-5-17-13(10-14)3-2-7-23-17;1-10-7-15-13(9-14(10)21)18(25)20(26)5-6-24(19(20)23-15)12-3-4-17-16(8-12)22-11(2)27-17;1-2-14-11-15-17(24)20(25)7-9-23(19(20)22-18(15)26-14)13-5-6-16-12(10-13)4-3-8-21-16;20-19(21,22)10-1-3-13-12(7-10)16(26)18(27)5-6-25(17(18)24-13)11-2-4-14-15(8-11)28-9-23-14/h3-6,8,10-12,27H,7,9H2,1-2H3;2-5,7,9-11,27H,6,8H2,1H3;3-4,7-9,26H,5-6H2,1-2H3;3-6,8,10-11,25H,2,7,9H2,1H3;1-4,7-9,27H,5-6H2/t22-;21-;2*20-;18-/m11111/s1
• InChIKey: STNZXMQITCZLDZ-CPIXHESCSA-N
• XLogP: 18.63
• TPSA: 342.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 6
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1850.98
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-5-ethyl-9-hydroxy-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one?

The IUPAC name of (3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-5-ethyl-9-hydroxy-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one (CID 160933359) is (3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-5-ethyl-9-hydroxy-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one.

What is the SMILES notation for (3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-5-ethyl-9-hydroxy-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one?

The canonical SMILES for (3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-5-ethyl-9-hydroxy-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one is CCc1cc2c(s1)N=C1N(c3ccc4ncccc4c3)CC[C@@]1(O)C2=O.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4ncccc4c3)C1=N2.Cc1cc2c(cc1F)C(=O)[C@]1(O)CCN(c3ccc4ncccc4c3)C1=N2.Cc1nc2cc(N3CC[C@@]4(O)C(=O)c5cc(F)c(C)cc5N=C34)ccc2o1.O=C1c2cc(C(F)(F)F)ccc2N=C2N(c3ccc4ncsc4c3)CC[C@@]12O.

What is the InChIKey of (3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-5-ethyl-9-hydroxy-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one?

The InChIKey is STNZXMQITCZLDZ-CPIXHESCSA-N. The full InChI is InChI=1S/C22H19N3O2.C21H16FN3O2.C20H16FN3O3.C20H17N3O2S.C19H12F3N3O2S/c1-13-10-17-19(11-14(13)2)24-21-22(27,20(17)26)7-9-25(21)16-5-6-18-15(12-16)4-3-8-23-18;1-12-9-18-15(11-16(12)22)19(26)21(27)6-8-25(20(21)24-18)14-4-5-17-13(10-14)3-2-7-23-17;1-10-7-15-13(9-14(10)21)18(25)20(26)5-6-24(19(20)23-15)12-3-4-17-16(8-12)22-11(2)27-17;1-2-14-11-15-17(24)20(25)7-9-23(19(20)22-18(15)26-14)13-5-6-16-12(10-13)4-3-8-21-16;20-19(21,22)10-1-3-13-12(7-10)16(26)18(27)5-6-25(17(18)24-13)11-2-4-14-15(8-11)28-9-23-14/h3-6,8,10-12,27H,7,9H2,1-2H3;2-5,7,9-11,27H,6,8H2,1H3;3-4,7-9,26H,5-6H2,1-2H3;3-6,8,10-11,25H,2,7,9H2,1H3;1-4,7-9,27H,5-6H2/t22-;21-;2*20-;18-/m11111/s1.

What are the key properties of (3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-5-ethyl-9-hydroxy-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one?

(3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-5-ethyl-9-hydroxy-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one has a molecular weight of 1850.98 g/mol, XLogP of 18.63, 6 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-5-ethyl-9-hydroxy-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one is sourced from PubChem (CID 160933359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).