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

C103H84F3N15O11S2 — CID 158078905

About (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-quinolin-6-yl-6-(trifluoromethyl)-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;(9S)-9-hydroxy-5-methyl-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-(2-methyl-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-quinolin-6-yl-6-(trifluoromethyl)-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;(9S)-9-hydroxy-5-methyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one (PubChem CID 158078905) has the molecular formula C103H84F3N15O11S2 and a molecular weight of 1829.03 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-quinolin-6-yl-6-(trifluoromethyl)-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;(9S)-9-hydroxy-5-methyl-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-(2-methyl-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-quinolin-6-yl-6-(trifluoromethyl)-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;(9S)-9-hydroxy-5-methyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one
• PubChem CID: 158078905
• Molecular Formula: C103H84F3N15O11S2
• Molecular Weight: 1829.03 g/mol
• Exact Mass: 1827.59
• IUPAC Name: (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-quinolin-6-yl-6-(trifluoromethyl)-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;(9S)-9-hydroxy-5-methyl-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(s1)N=C1N(c3ccc4ncccc4c3)CC[C@@]1(O)C2=O.Cc1nc2ccc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)cc2o1.O=C1c2cc(C(F)(F)F)ccc2N=C2N(c3ccc4ncccc4c3)CC[C@@]12O
• InChI: InChI=1S/C22H19N3O2.C21H14F3N3O2.C21H19N3O3.C20H17N3O2S.C19H15N3O2S/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;22-21(23,24)13-3-5-17-15(11-13)18(28)20(29)7-9-27(19(20)26-17)14-4-6-16-12(10-14)2-1-8-25-16;1-11-8-15-17(9-12(11)2)23-20-21(26,19(15)25)6-7-24(20)14-4-5-16-18(10-14)27-13(3)22-16;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;1-11-9-14-16(23)19(24)6-8-22(18(19)21-17(14)25-11)13-4-5-15-12(10-13)3-2-7-20-15/h3-6,8,10-12,27H,7,9H2,1-2H3;1-6,8,10-11,29H,7,9H2;4-5,8-10,26H,6-7H2,1-3H3;3-6,8,10-11,25H,2,7,9H2,1H3;2-5,7,9-10,24H,6,8H2,1H3/t22-;20-;21-;20-;19-/m11111/s1
• InChIKey: FMSCGZHZKCCMFD-KATPAABBSA-N
• XLogP: 18.66
• TPSA: 342.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 6
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1829.03
LogP ≤ 5	18.66
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-(2-methyl-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-quinolin-6-yl-6-(trifluoromethyl)-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;(9S)-9-hydroxy-5-methyl-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-(2-methyl-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-quinolin-6-yl-6-(trifluoromethyl)-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;(9S)-9-hydroxy-5-methyl-12-quinolin-6-yl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one (CID 158078905) is (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-quinolin-6-yl-6-(trifluoromethyl)-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;(9S)-9-hydroxy-5-methyl-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-(2-methyl-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-quinolin-6-yl-6-(trifluoromethyl)-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;(9S)-9-hydroxy-5-methyl-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-(2-methyl-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-quinolin-6-yl-6-(trifluoromethyl)-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;(9S)-9-hydroxy-5-methyl-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(s1)N=C1N(c3ccc4ncccc4c3)CC[C@@]1(O)C2=O.Cc1nc2ccc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)cc2o1.O=C1c2cc(C(F)(F)F)ccc2N=C2N(c3ccc4ncccc4c3)CC[C@@]12O.

What is the InChIKey of (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-quinolin-6-yl-6-(trifluoromethyl)-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;(9S)-9-hydroxy-5-methyl-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 FMSCGZHZKCCMFD-KATPAABBSA-N. The full InChI is InChI=1S/C22H19N3O2.C21H14F3N3O2.C21H19N3O3.C20H17N3O2S.C19H15N3O2S/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;22-21(23,24)13-3-5-17-15(11-13)18(28)20(29)7-9-27(19(20)26-17)14-4-6-16-12(10-14)2-1-8-25-16;1-11-8-15-17(9-12(11)2)23-20-21(26,19(15)25)6-7-24(20)14-4-5-16-18(10-14)27-13(3)22-16;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;1-11-9-14-16(23)19(24)6-8-22(18(19)21-17(14)25-11)13-4-5-15-12(10-13)3-2-7-20-15/h3-6,8,10-12,27H,7,9H2,1-2H3;1-6,8,10-11,29H,7,9H2;4-5,8-10,26H,6-7H2,1-3H3;3-6,8,10-11,25H,2,7,9H2,1H3;2-5,7,9-10,24H,6,8H2,1H3/t22-;20-;21-;20-;19-/m11111/s1.

What are the key properties of (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-quinolin-6-yl-6-(trifluoromethyl)-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;(9S)-9-hydroxy-5-methyl-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-(2-methyl-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-quinolin-6-yl-6-(trifluoromethyl)-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;(9S)-9-hydroxy-5-methyl-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 1829.03 g/mol, XLogP of 18.66, 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-(2-methyl-1,3-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-quinolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-quinolin-6-yl-6-(trifluoromethyl)-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;(9S)-9-hydroxy-5-methyl-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 158078905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).