(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-quinazolin-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)-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

C82H66F3N13O9S — CID 160916672

IUPAC(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-quinazolin-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)-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
SMILESCc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4ncncc4c3)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
InChIInChI=1S/C21H14F3N3O2.C21H18N4O2.C21H19N3O3.C19H15N3O2S/c22-21(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;1-12-7-16-18(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;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;1-11-9-14-16(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/h1-6,8,10-11,29H,7,9H2;3-4,7-11,27H,5-6H2,1-2H3;4-5,8-10,26H,6-7H2,1-3H3;2-5,7,9-10,24H,6,8H2,1H3/t20-;2*21-;19-/m1111/s1
InChIKeySRMKJIBCDMCQEH-RTHKVJNSSA-N
MW1466.57 g/mol
LogP14.33
Rot. Bonds4

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-quinazolin-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)-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-quinazolin-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)-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 160916672) has the molecular formula C82H66F3N13O9S and a molecular weight of 1466.57 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-quinazolin-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)-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-quinazolin-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)-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 CID160916672
Molecular FormulaC82H66F3N13O9S
Molecular Weight1466.57 g/mol
Exact Mass1465.48
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-quinazolin-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)-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
SMILESCc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4ncncc4c3)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
InChIInChI=1S/C21H14F3N3O2.C21H18N4O2.C21H19N3O3.C19H15N3O2S/c22-21(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;1-12-7-16-18(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;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;1-11-9-14-16(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/h1-6,8,10-11,29H,7,9H2;3-4,7-11,27H,5-6H2,1-2H3;4-5,8-10,26H,6-7H2,1-3H3;2-5,7,9-10,24H,6,8H2,1H3/t20-;2*21-;19-/m1111/s1
InChIKeySRMKJIBCDMCQEH-RTHKVJNSSA-N
XLogP14.33
TPSA289.19 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds4
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001466.57
LogP ≤ 514.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze (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-quinazolin-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)-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 with MolForge

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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-quinazolin-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)-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-quinazolin-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)-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 160916672) 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-quinazolin-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)-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-quinazolin-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)-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-quinazolin-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)-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 Cc1cc2c(cc1C)C(=O)[C@]1(O)CCN(c3ccc4ncncc4c3)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-quinazolin-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)-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 SRMKJIBCDMCQEH-RTHKVJNSSA-N. The full InChI is InChI=1S/C21H14F3N3O2.C21H18N4O2.C21H19N3O3.C19H15N3O2S/c22-21(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;1-12-7-16-18(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;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;1-11-9-14-16(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/h1-6,8,10-11,29H,7,9H2;3-4,7-11,27H,5-6H2,1-2H3;4-5,8-10,26H,6-7H2,1-3H3;2-5,7,9-10,24H,6,8H2,1H3/t20-;2*21-;19-/m1111/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-quinazolin-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)-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-quinazolin-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)-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 1466.57 g/mol, XLogP of 14.33, 4 rotatable bonds, 4 hydrogen bond donors, and 23 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-quinazolin-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)-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 160916672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).