(4R,9aR)-4-(2,3-dihydro-1-benzofuran-7-yl)-5-(2-hydroxyacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-fluoropropanoyl)-4-quinolin-8-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-hydroxyacetyl)-4-(2-methyl-1-benzofuran-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4S,9aR)-5-(2-hydroxyacetyl)-4-pyrazolo[1,5-a]pyridin-7-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-methoxyacetyl)-4-(2-methyl-1H-indol-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one

C109H126FN19O16 — CID 158096535

About (4R,9aR)-4-(2,3-dihydro-1-benzofuran-7-yl)-5-(2-hydroxyacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-fluoropropanoyl)-4-quinolin-8-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-hydroxyacetyl)-4-(2-methyl-1-benzofuran-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4S,9aR)-5-(2-hydroxyacetyl)-4-pyrazolo[1,5-a]pyridin-7-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-methoxyacetyl)-4-(2-methyl-1H-indol-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one

(4R,9aR)-4-(2,3-dihydro-1-benzofuran-7-yl)-5-(2-hydroxyacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-fluoropropanoyl)-4-quinolin-8-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-hydroxyacetyl)-4-(2-methyl-1-benzofuran-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4S,9aR)-5-(2-hydroxyacetyl)-4-pyrazolo[1,5-a]pyridin-7-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-methoxyacetyl)-4-(2-methyl-1H-indol-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 158096535) has the molecular formula C109H126FN19O16 and a molecular weight of 1977.32 g/mol. Its IUPAC name is (4R,9aR)-4-(2,3-dihydro-1-benzofuran-7-yl)-5-(2-hydroxyacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-fluoropropanoyl)-4-quinolin-8-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-hydroxyacetyl)-4-(2-methyl-1-benzofuran-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4S,9aR)-5-(2-hydroxyacetyl)-4-pyrazolo[1,5-a]pyridin-7-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-methoxyacetyl)-4-(2-methyl-1H-indol-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

• Compound Name: (4R,9aR)-4-(2,3-dihydro-1-benzofuran-7-yl)-5-(2-hydroxyacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-fluoropropanoyl)-4-quinolin-8-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-hydroxyacetyl)-4-(2-methyl-1-benzofuran-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4S,9aR)-5-(2-hydroxyacetyl)-4-pyrazolo[1,5-a]pyridin-7-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-methoxyacetyl)-4-(2-methyl-1H-indol-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
• PubChem CID: 158096535
• Molecular Formula: C109H126FN19O16
• Molecular Weight: 1977.32 g/mol
• Exact Mass: 1975.96
• IUPAC Name: (4R,9aR)-4-(2,3-dihydro-1-benzofuran-7-yl)-5-(2-hydroxyacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-fluoropropanoyl)-4-quinolin-8-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-hydroxyacetyl)-4-(2-methyl-1-benzofuran-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4S,9aR)-5-(2-hydroxyacetyl)-4-pyrazolo[1,5-a]pyridin-7-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-methoxyacetyl)-4-(2-methyl-1H-indol-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
• SMILES: CC(F)C(=O)N1C2CCCC[C@H]2NC2=C(C(=O)NC2)[C@H]1c1cccc2cccnc12.COCC(=O)N1C2CCCC[C@H]2NC2=C(C(=O)NC2)[C@H]1c1cccc2cc(C)[nH]c12.Cc1cc2cccc([C@@H]3C4=C(CNC4=O)N[C@@H]4CCCCC4N3C(=O)CO)c2o1.O=C1NCC2=C1[C@@H](c1cccc3c1OCC3)N(C(=O)CO)C1CCCC[C@H]1N2.O=C1NCC2=C1[C@@H](c1cccc3ccnn13)N(C(=O)CO)C1CCCC[C@H]1N2
• InChI: InChI=1S/C23H25FN4O2.C23H28N4O3.C22H25N3O4.C21H25N3O4.C20H23N5O3/c1-13(24)23(30)28-18-10-3-2-9-16(18)27-17-12-26-22(29)19(17)21(28)15-8-4-6-14-7-5-11-25-20(14)15;1-13-10-14-6-5-7-15(21(14)25-13)22-20-17(11-24-23(20)29)26-16-8-3-4-9-18(16)27(22)19(28)12-30-2;1-12-9-13-5-4-6-14(21(13)29-12)20-19-16(10-23-22(19)28)24-15-7-2-3-8-17(15)25(20)18(27)11-26;25-11-17(26)24-16-7-2-1-6-14(16)23-15-10-22-21(27)18(15)19(24)13-5-3-4-12-8-9-28-20(12)13;26-11-17(27)24-15-6-2-1-5-13(15)23-14-10-21-20(28)18(14)19(24)16-7-3-4-12-8-9-22-25(12)16/h4-8,11,13,16,18,21,27H,2-3,9-10,12H2,1H3,(H,26,29);5-7,10,16,18,22,25-26H,3-4,8-9,11-12H2,1-2H3,(H,24,29);4-6,9,15,17,20,24,26H,2-3,7-8,10-11H2,1H3,(H,23,28);3-5,14,16,19,23,25H,1-2,6-11H2,(H,22,27);3-4,7-9,13,15,19,23,26H,1-2,5-6,10-11H2,(H,21,28)/t13?,16-,18?,21-;16-,18?,22-;15-,17?,20-;14-,16?,19-;13-,15?,19-/m11111/s1
• InChIKey: FOSTVLBHNBZSFI-ZXSSLXNSSA-N
• XLogP: 8.23
• TPSA: 445.47 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1977.32
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (4R,9aR)-4-(2,3-dihydro-1-benzofuran-7-yl)-5-(2-hydroxyacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-fluoropropanoyl)-4-quinolin-8-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-hydroxyacetyl)-4-(2-methyl-1-benzofuran-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4S,9aR)-5-(2-hydroxyacetyl)-4-pyrazolo[1,5-a]pyridin-7-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-methoxyacetyl)-4-(2-methyl-1H-indol-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?

The IUPAC name of (4R,9aR)-4-(2,3-dihydro-1-benzofuran-7-yl)-5-(2-hydroxyacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-fluoropropanoyl)-4-quinolin-8-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-hydroxyacetyl)-4-(2-methyl-1-benzofuran-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4S,9aR)-5-(2-hydroxyacetyl)-4-pyrazolo[1,5-a]pyridin-7-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-methoxyacetyl)-4-(2-methyl-1H-indol-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 158096535) is (4R,9aR)-4-(2,3-dihydro-1-benzofuran-7-yl)-5-(2-hydroxyacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-fluoropropanoyl)-4-quinolin-8-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-hydroxyacetyl)-4-(2-methyl-1-benzofuran-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4S,9aR)-5-(2-hydroxyacetyl)-4-pyrazolo[1,5-a]pyridin-7-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-methoxyacetyl)-4-(2-methyl-1H-indol-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one.

What is the SMILES notation for (4R,9aR)-4-(2,3-dihydro-1-benzofuran-7-yl)-5-(2-hydroxyacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-fluoropropanoyl)-4-quinolin-8-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-hydroxyacetyl)-4-(2-methyl-1-benzofuran-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4S,9aR)-5-(2-hydroxyacetyl)-4-pyrazolo[1,5-a]pyridin-7-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-methoxyacetyl)-4-(2-methyl-1H-indol-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?

The canonical SMILES for (4R,9aR)-4-(2,3-dihydro-1-benzofuran-7-yl)-5-(2-hydroxyacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-fluoropropanoyl)-4-quinolin-8-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-hydroxyacetyl)-4-(2-methyl-1-benzofuran-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4S,9aR)-5-(2-hydroxyacetyl)-4-pyrazolo[1,5-a]pyridin-7-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-methoxyacetyl)-4-(2-methyl-1H-indol-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one is CC(F)C(=O)N1C2CCCC[C@H]2NC2=C(C(=O)NC2)[C@H]1c1cccc2cccnc12.COCC(=O)N1C2CCCC[C@H]2NC2=C(C(=O)NC2)[C@H]1c1cccc2cc(C)[nH]c12.Cc1cc2cccc([C@@H]3C4=C(CNC4=O)N[C@@H]4CCCCC4N3C(=O)CO)c2o1.O=C1NCC2=C1[C@@H](c1cccc3c1OCC3)N(C(=O)CO)C1CCCC[C@H]1N2.O=C1NCC2=C1[C@@H](c1cccc3ccnn13)N(C(=O)CO)C1CCCC[C@H]1N2.

What is the InChIKey of (4R,9aR)-4-(2,3-dihydro-1-benzofuran-7-yl)-5-(2-hydroxyacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-fluoropropanoyl)-4-quinolin-8-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-hydroxyacetyl)-4-(2-methyl-1-benzofuran-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4S,9aR)-5-(2-hydroxyacetyl)-4-pyrazolo[1,5-a]pyridin-7-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-methoxyacetyl)-4-(2-methyl-1H-indol-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?

The InChIKey is FOSTVLBHNBZSFI-ZXSSLXNSSA-N. The full InChI is InChI=1S/C23H25FN4O2.C23H28N4O3.C22H25N3O4.C21H25N3O4.C20H23N5O3/c1-13(24)23(30)28-18-10-3-2-9-16(18)27-17-12-26-22(29)19(17)21(28)15-8-4-6-14-7-5-11-25-20(14)15;1-13-10-14-6-5-7-15(21(14)25-13)22-20-17(11-24-23(20)29)26-16-8-3-4-9-18(16)27(22)19(28)12-30-2;1-12-9-13-5-4-6-14(21(13)29-12)20-19-16(10-23-22(19)28)24-15-7-2-3-8-17(15)25(20)18(27)11-26;25-11-17(26)24-16-7-2-1-6-14(16)23-15-10-22-21(27)18(15)19(24)13-5-3-4-12-8-9-28-20(12)13;26-11-17(27)24-15-6-2-1-5-13(15)23-14-10-21-20(28)18(14)19(24)16-7-3-4-12-8-9-22-25(12)16/h4-8,11,13,16,18,21,27H,2-3,9-10,12H2,1H3,(H,26,29);5-7,10,16,18,22,25-26H,3-4,8-9,11-12H2,1-2H3,(H,24,29);4-6,9,15,17,20,24,26H,2-3,7-8,10-11H2,1H3,(H,23,28);3-5,14,16,19,23,25H,1-2,6-11H2,(H,22,27);3-4,7-9,13,15,19,23,26H,1-2,5-6,10-11H2,(H,21,28)/t13?,16-,18?,21-;16-,18?,22-;15-,17?,20-;14-,16?,19-;13-,15?,19-/m11111/s1.

What are the key properties of (4R,9aR)-4-(2,3-dihydro-1-benzofuran-7-yl)-5-(2-hydroxyacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-fluoropropanoyl)-4-quinolin-8-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-hydroxyacetyl)-4-(2-methyl-1-benzofuran-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4S,9aR)-5-(2-hydroxyacetyl)-4-pyrazolo[1,5-a]pyridin-7-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-methoxyacetyl)-4-(2-methyl-1H-indol-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?

(4R,9aR)-4-(2,3-dihydro-1-benzofuran-7-yl)-5-(2-hydroxyacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-fluoropropanoyl)-4-quinolin-8-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-hydroxyacetyl)-4-(2-methyl-1-benzofuran-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4S,9aR)-5-(2-hydroxyacetyl)-4-pyrazolo[1,5-a]pyridin-7-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-methoxyacetyl)-4-(2-methyl-1H-indol-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 1977.32 g/mol, XLogP of 8.23, 11 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,9aR)-4-(2,3-dihydro-1-benzofuran-7-yl)-5-(2-hydroxyacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-fluoropropanoyl)-4-quinolin-8-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-hydroxyacetyl)-4-(2-methyl-1-benzofuran-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4S,9aR)-5-(2-hydroxyacetyl)-4-pyrazolo[1,5-a]pyridin-7-yl-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-5-(2-methoxyacetyl)-4-(2-methyl-1H-indol-7-yl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 158096535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).