(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(3-methylisoquinolin-6-yl)-2,3,9,9a-tetrahydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1-benzofuran-6-yl)-3a-hydroxy-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-4-methyl-12-phenyl-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-8-one

C100H90F3N15O12S — CID 158963702

About (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(3-methylisoquinolin-6-yl)-2,3,9,9a-tetrahydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1-benzofuran-6-yl)-3a-hydroxy-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-4-methyl-12-phenyl-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-8-one

(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(3-methylisoquinolin-6-yl)-2,3,9,9a-tetrahydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1-benzofuran-6-yl)-3a-hydroxy-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-4-methyl-12-phenyl-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-8-one (PubChem CID 158963702) has the molecular formula C100H90F3N15O12S and a molecular weight of 1782.97 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(3-methylisoquinolin-6-yl)-2,3,9,9a-tetrahydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1-benzofuran-6-yl)-3a-hydroxy-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-4-methyl-12-phenyl-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-8-one.

Molecular Properties

• Compound Name: (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(3-methylisoquinolin-6-yl)-2,3,9,9a-tetrahydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1-benzofuran-6-yl)-3a-hydroxy-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-4-methyl-12-phenyl-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-8-one
• PubChem CID: 158963702
• Molecular Formula: C100H90F3N15O12S
• Molecular Weight: 1782.97 g/mol
• Exact Mass: 1781.66
• IUPAC Name: (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(3-methylisoquinolin-6-yl)-2,3,9,9a-tetrahydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1-benzofuran-6-yl)-3a-hydroxy-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-4-methyl-12-phenyl-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-8-one
• SMILES: Cc1cc2c(cc1C(F)(F)F)N=C1N(c3ccc4ccoc4c3)CC[C@@]1(O)C2=O.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4ncsc4c3)C1=N2.Cc1cc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5NC34)ccc2cn1.Cc1nc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)ccc2o1.Cn1ncc2c1NC1N(c3ccccc3)CC[C@@]1(O)C2=O
• InChI: InChI=1S/C23H23N3O2.C21H15F3N2O3.C21H19N3O3.C20H17N3O2S.C15H16N4O2/c1-13-8-19-20(9-14(13)2)25-22-23(28,21(19)27)6-7-26(22)18-5-4-16-12-24-15(3)10-17(16)11-18;1-11-8-14-16(10-15(11)21(22,23)24)25-19-20(28,18(14)27)5-6-26(19)13-3-2-12-4-7-29-17(12)9-13;1-11-8-15-16(9-12(11)2)23-20-21(26,19(15)25)6-7-24(20)14-4-5-18-17(10-14)22-13(3)27-18;1-11-7-14-16(8-12(11)2)22-19-20(25,18(14)24)5-6-23(19)13-3-4-15-17(9-13)26-10-21-15;1-18-13-11(9-16-18)12(20)15(21)7-8-19(14(15)17-13)10-5-3-2-4-6-10/h4-5,8-12,22,25,28H,6-7H2,1-3H3;2-4,7-10,28H,5-6H2,1H3;4-5,8-10,26H,6-7H2,1-3H3;3-4,7-10,25H,5-6H2,1-2H3;2-6,9,14,17,21H,7-8H2,1H3/t22?,23-;20-;21-;20-;14?,15-/m11111/s1
• InChIKey: JMXWSZBEKBZNIV-FBAPBYKRSA-N
• XLogP: 16.76
• TPSA: 346.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 5
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1782.97
LogP ≤ 5	16.76
H-Bond Donors ≤ 5	7
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-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(3-methylisoquinolin-6-yl)-2,3,9,9a-tetrahydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1-benzofuran-6-yl)-3a-hydroxy-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-4-methyl-12-phenyl-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-8-one?

The IUPAC name of (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(3-methylisoquinolin-6-yl)-2,3,9,9a-tetrahydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1-benzofuran-6-yl)-3a-hydroxy-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-4-methyl-12-phenyl-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-8-one (CID 158963702) is (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(3-methylisoquinolin-6-yl)-2,3,9,9a-tetrahydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1-benzofuran-6-yl)-3a-hydroxy-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-4-methyl-12-phenyl-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-8-one.

What is the SMILES notation for (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(3-methylisoquinolin-6-yl)-2,3,9,9a-tetrahydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1-benzofuran-6-yl)-3a-hydroxy-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-4-methyl-12-phenyl-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-8-one?

The canonical SMILES for (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(3-methylisoquinolin-6-yl)-2,3,9,9a-tetrahydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1-benzofuran-6-yl)-3a-hydroxy-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-4-methyl-12-phenyl-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-8-one is Cc1cc2c(cc1C(F)(F)F)N=C1N(c3ccc4ccoc4c3)CC[C@@]1(O)C2=O.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4ncsc4c3)C1=N2.Cc1cc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5NC34)ccc2cn1.Cc1nc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)ccc2o1.Cn1ncc2c1NC1N(c3ccccc3)CC[C@@]1(O)C2=O.

What is the InChIKey of (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(3-methylisoquinolin-6-yl)-2,3,9,9a-tetrahydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1-benzofuran-6-yl)-3a-hydroxy-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-4-methyl-12-phenyl-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-8-one?

The InChIKey is JMXWSZBEKBZNIV-FBAPBYKRSA-N. The full InChI is InChI=1S/C23H23N3O2.C21H15F3N2O3.C21H19N3O3.C20H17N3O2S.C15H16N4O2/c1-13-8-19-20(9-14(13)2)25-22-23(28,21(19)27)6-7-26(22)18-5-4-16-12-24-15(3)10-17(16)11-18;1-11-8-14-16(10-15(11)21(22,23)24)25-19-20(28,18(14)27)5-6-26(19)13-3-2-12-4-7-29-17(12)9-13;1-11-8-15-16(9-12(11)2)23-20-21(26,19(15)25)6-7-24(20)14-4-5-18-17(10-14)22-13(3)27-18;1-11-7-14-16(8-12(11)2)22-19-20(25,18(14)24)5-6-23(19)13-3-4-15-17(9-13)26-10-21-15;1-18-13-11(9-16-18)12(20)15(21)7-8-19(14(15)17-13)10-5-3-2-4-6-10/h4-5,8-12,22,25,28H,6-7H2,1-3H3;2-4,7-10,28H,5-6H2,1H3;4-5,8-10,26H,6-7H2,1-3H3;3-4,7-10,25H,5-6H2,1-2H3;2-6,9,14,17,21H,7-8H2,1H3/t22?,23-;20-;21-;20-;14?,15-/m11111/s1.

What are the key properties of (3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(3-methylisoquinolin-6-yl)-2,3,9,9a-tetrahydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1-benzofuran-6-yl)-3a-hydroxy-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-4-methyl-12-phenyl-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-8-one?

(3aS)-3a-hydroxy-6,7-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(3-methylisoquinolin-6-yl)-2,3,9,9a-tetrahydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1-benzofuran-6-yl)-3a-hydroxy-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-4-methyl-12-phenyl-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-8-one has a molecular weight of 1782.97 g/mol, XLogP of 16.76, 5 rotatable bonds, 7 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-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-6,7-dimethyl-1-(3-methylisoquinolin-6-yl)-2,3,9,9a-tetrahydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1-benzofuran-6-yl)-3a-hydroxy-6-methyl-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-4-methyl-12-phenyl-2,4,5,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-8-one is sourced from PubChem (CID 158963702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).