(3aS)-3a-hydroxy-6,7-dimethyl-1-quinazolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methyl-1,2-oxazol-5-yl)-6-(trifluoromethyl)-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;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile

C94H73ClF6N16O11S3 — CID 157398859

About (3aS)-3a-hydroxy-6,7-dimethyl-1-quinazolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methyl-1,2-oxazol-5-yl)-6-(trifluoromethyl)-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;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile

(3aS)-3a-hydroxy-6,7-dimethyl-1-quinazolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methyl-1,2-oxazol-5-yl)-6-(trifluoromethyl)-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;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile (PubChem CID 157398859) has the molecular formula C94H73ClF6N16O11S3 and a molecular weight of 1848.36 g/mol. Its IUPAC name is (3aS)-3a-hydroxy-6,7-dimethyl-1-quinazolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methyl-1,2-oxazol-5-yl)-6-(trifluoromethyl)-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;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile.

Molecular Properties

• Compound Name: (3aS)-3a-hydroxy-6,7-dimethyl-1-quinazolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methyl-1,2-oxazol-5-yl)-6-(trifluoromethyl)-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;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile
• PubChem CID: 157398859
• Molecular Formula: C94H73ClF6N16O11S3
• Molecular Weight: 1848.36 g/mol
• Exact Mass: 1846.44
• IUPAC Name: (3aS)-3a-hydroxy-6,7-dimethyl-1-quinazolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methyl-1,2-oxazol-5-yl)-6-(trifluoromethyl)-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;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile
• SMILES: Cc1cc(N2CC[C@@]3(O)C(=O)c4cc(C(F)(F)F)ccc4N=C23)on1.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4ncncc4c3)C1=N2.Cc1sc2c(c1C)C(=O)[C@]1(O)CCN(c3ccc(C#N)c(Cl)c3)C1=N2.N#Cc1ccc(N2CC[C@@]3(O)C(=O)c4c(sc5c4CCCC5)N=C23)cc1.O=C1c2cc(C(F)(F)F)ccc2N=C2N(c3ccc4ncsc4c3)CC[C@@]12O
• InChI: InChI=1S/C21H18N4O2.C20H17N3O2S.C19H12F3N3O2S.C18H14ClN3O2S.C16H12F3N3O3/c1-12-7-16-18(8-13(12)2)24-20-21(27,19(16)26)5-6-25(20)15-3-4-17-14(9-15)10-22-11-23-17;21-11-12-5-7-13(8-6-12)23-10-9-20(25)17(24)16-14-3-1-2-4-15(14)26-18(16)22-19(20)23;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;1-9-10(2)25-16-14(9)15(23)18(24)5-6-22(17(18)21-16)12-4-3-11(8-20)13(19)7-12;1-8-6-12(25-21-8)22-5-4-15(24)13(23)10-7-9(16(17,18)19)2-3-11(10)20-14(15)22/h3-4,7-11,27H,5-6H2,1-2H3;5-8,25H,1-4,9-10H2;1-4,7-9,27H,5-6H2;3-4,7,24H,5-6H2,1-2H3;2-3,6-7,24H,4-5H2,1H3/t21-;20-;2*18-;15-/m11111/s1
• InChIKey: BMXDCZFXKQIDCB-UDAAARGTSA-N
• XLogP: 17.29
• TPSA: 376.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 5
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1848.36
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-hydroxy-6,7-dimethyl-1-quinazolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methyl-1,2-oxazol-5-yl)-6-(trifluoromethyl)-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;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile?

The IUPAC name of (3aS)-3a-hydroxy-6,7-dimethyl-1-quinazolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methyl-1,2-oxazol-5-yl)-6-(trifluoromethyl)-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;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile (CID 157398859) is (3aS)-3a-hydroxy-6,7-dimethyl-1-quinazolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methyl-1,2-oxazol-5-yl)-6-(trifluoromethyl)-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;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile.

What is the SMILES notation for (3aS)-3a-hydroxy-6,7-dimethyl-1-quinazolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methyl-1,2-oxazol-5-yl)-6-(trifluoromethyl)-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;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile?

The canonical SMILES for (3aS)-3a-hydroxy-6,7-dimethyl-1-quinazolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methyl-1,2-oxazol-5-yl)-6-(trifluoromethyl)-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;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile is Cc1cc(N2CC[C@@]3(O)C(=O)c4cc(C(F)(F)F)ccc4N=C23)on1.Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4ncncc4c3)C1=N2.Cc1sc2c(c1C)C(=O)[C@]1(O)CCN(c3ccc(C#N)c(Cl)c3)C1=N2.N#Cc1ccc(N2CC[C@@]3(O)C(=O)c4c(sc5c4CCCC5)N=C23)cc1.O=C1c2cc(C(F)(F)F)ccc2N=C2N(c3ccc4ncsc4c3)CC[C@@]12O.

What is the InChIKey of (3aS)-3a-hydroxy-6,7-dimethyl-1-quinazolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methyl-1,2-oxazol-5-yl)-6-(trifluoromethyl)-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;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile?

The InChIKey is BMXDCZFXKQIDCB-UDAAARGTSA-N. The full InChI is InChI=1S/C21H18N4O2.C20H17N3O2S.C19H12F3N3O2S.C18H14ClN3O2S.C16H12F3N3O3/c1-12-7-16-18(8-13(12)2)24-20-21(27,19(16)26)5-6-25(20)15-3-4-17-14(9-15)10-22-11-23-17;21-11-12-5-7-13(8-6-12)23-10-9-20(25)17(24)16-14-3-1-2-4-15(14)26-18(16)22-19(20)23;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;1-9-10(2)25-16-14(9)15(23)18(24)5-6-22(17(18)21-16)12-4-3-11(8-20)13(19)7-12;1-8-6-12(25-21-8)22-5-4-15(24)13(23)10-7-9(16(17,18)19)2-3-11(10)20-14(15)22/h3-4,7-11,27H,5-6H2,1-2H3;5-8,25H,1-4,9-10H2;1-4,7-9,27H,5-6H2;3-4,7,24H,5-6H2,1-2H3;2-3,6-7,24H,4-5H2,1H3/t21-;20-;2*18-;15-/m11111/s1.

What are the key properties of (3aS)-3a-hydroxy-6,7-dimethyl-1-quinazolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methyl-1,2-oxazol-5-yl)-6-(trifluoromethyl)-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;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile?

(3aS)-3a-hydroxy-6,7-dimethyl-1-quinazolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methyl-1,2-oxazol-5-yl)-6-(trifluoromethyl)-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;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile has a molecular weight of 1848.36 g/mol, XLogP of 17.29, 5 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-3a-hydroxy-6,7-dimethyl-1-quinazolin-6-yl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one;(3aS)-3a-hydroxy-1-(3-methyl-1,2-oxazol-5-yl)-6-(trifluoromethyl)-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;2-chloro-4-[(9S)-9-hydroxy-5,6-dimethyl-8-oxo-4-thia-2,12-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-12-yl]benzonitrile;4-[(15S)-15-hydroxy-16-oxo-8-thia-10,12-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-12-yl]benzonitrile is sourced from PubChem (CID 157398859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).