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

C98H83F3I2N12O12S2 — CID 159951998

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-1-(4-iodophenyl)-6,7-dimethyl-2,3-dihydropyrrolo[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-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-12-(4-iodophenyl)-5,6-dimethyl-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-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(4-iodophenyl)-6,7-dimethyl-2,3-dihydropyrrolo[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-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-12-(4-iodophenyl)-5,6-dimethyl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one (PubChem CID 159951998) has the molecular formula C98H83F3I2N12O12S2 and a molecular weight of 1995.75 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-1-(4-iodophenyl)-6,7-dimethyl-2,3-dihydropyrrolo[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-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-12-(4-iodophenyl)-5,6-dimethyl-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-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(4-iodophenyl)-6,7-dimethyl-2,3-dihydropyrrolo[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-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-12-(4-iodophenyl)-5,6-dimethyl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one
• PubChem CID: 159951998
• Molecular Formula: C98H83F3I2N12O12S2
• Molecular Weight: 1995.75 g/mol
• Exact Mass: 1994.37
• 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-1-(4-iodophenyl)-6,7-dimethyl-2,3-dihydropyrrolo[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-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-12-(4-iodophenyl)-5,6-dimethyl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-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(c3ccc(I)cc3)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4scnc4c3)C1=N2.Cc1nc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)ccc2o1.Cc1sc2c(c1C)C(=O)[C@]1(O)CCN(c3ccc(I)cc3)C1=N2
• InChI: InChI=1S/C21H15F3N2O3.C21H19N3O3.C20H17N3O2S.C19H17IN2O2.C17H15IN2O2S/c1-11-8-14-16(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;1-11-7-14-15(8-12(11)2)22-19-20(25,18(14)24)5-6-23(19)13-3-4-17-16(9-13)21-10-26-17;1-11-9-15-16(10-12(11)2)21-18-19(24,17(15)23)7-8-22(18)14-5-3-13(20)4-6-14;1-9-10(2)23-15-13(9)14(21)17(22)7-8-20(16(17)19-15)12-5-3-11(18)4-6-12/h2-4,7-10,28H,5-6H2,1H3;4-5,8-10,26H,6-7H2,1-3H3;3-4,7-10,25H,5-6H2,1-2H3;3-6,9-10,24H,7-8H2,1-2H3;3-6,22H,7-8H2,1-2H3/t20-;21-;20-;19-;17-/m11111/s1
• InChIKey: OCFTWKIVRXEIGF-BRCWLBLFSA-N
• XLogP: 19.64
• TPSA: 316.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 5
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1995.75
LogP ≤ 5	19.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

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-1-(4-iodophenyl)-6,7-dimethyl-2,3-dihydropyrrolo[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-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-12-(4-iodophenyl)-5,6-dimethyl-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-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(4-iodophenyl)-6,7-dimethyl-2,3-dihydropyrrolo[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-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-12-(4-iodophenyl)-5,6-dimethyl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one (CID 159951998) 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-1-(4-iodophenyl)-6,7-dimethyl-2,3-dihydropyrrolo[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-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-12-(4-iodophenyl)-5,6-dimethyl-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-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(4-iodophenyl)-6,7-dimethyl-2,3-dihydropyrrolo[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-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-12-(4-iodophenyl)-5,6-dimethyl-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-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(4-iodophenyl)-6,7-dimethyl-2,3-dihydropyrrolo[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-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-12-(4-iodophenyl)-5,6-dimethyl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-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(c3ccc(I)cc3)C1=N2.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4scnc4c3)C1=N2.Cc1nc2cc(N3CC[C@@]4(O)C(=O)c5cc(C)c(C)cc5N=C34)ccc2o1.Cc1sc2c(c1C)C(=O)[C@]1(O)CCN(c3ccc(I)cc3)C1=N2.

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

The InChIKey is OCFTWKIVRXEIGF-BRCWLBLFSA-N. The full InChI is InChI=1S/C21H15F3N2O3.C21H19N3O3.C20H17N3O2S.C19H17IN2O2.C17H15IN2O2S/c1-11-8-14-16(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;1-11-7-14-15(8-12(11)2)22-19-20(25,18(14)24)5-6-23(19)13-3-4-17-16(9-13)21-10-26-17;1-11-9-15-16(10-12(11)2)21-18-19(24,17(15)23)7-8-22(18)14-5-3-13(20)4-6-14;1-9-10(2)23-15-13(9)14(21)17(22)7-8-20(16(17)19-15)12-5-3-11(18)4-6-12/h2-4,7-10,28H,5-6H2,1H3;4-5,8-10,26H,6-7H2,1-3H3;3-4,7-10,25H,5-6H2,1-2H3;3-6,9-10,24H,7-8H2,1-2H3;3-6,22H,7-8H2,1-2H3/t20-;21-;20-;19-;17-/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-1-(4-iodophenyl)-6,7-dimethyl-2,3-dihydropyrrolo[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-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-12-(4-iodophenyl)-5,6-dimethyl-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-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(4-iodophenyl)-6,7-dimethyl-2,3-dihydropyrrolo[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-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-12-(4-iodophenyl)-5,6-dimethyl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one has a molecular weight of 1995.75 g/mol, XLogP of 19.64, 5 rotatable bonds, 5 hydrogen bond donors, and 26 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-1-(4-iodophenyl)-6,7-dimethyl-2,3-dihydropyrrolo[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-5-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(9S)-9-hydroxy-12-(4-iodophenyl)-5,6-dimethyl-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-8-one is sourced from PubChem (CID 159951998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).