(4R,9aR)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(1-benzofuran-7-yl)-5-(2,2-difluoroacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(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;(4S,9aR)-4-(1-benzothiophen-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-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;(4R,9aR)-4-(1H-indol-7-yl)-5-(2-methoxyacetyl)-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

C153H171F2N23O23S — CID 158473801

About (4R,9aR)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(1-benzofuran-7-yl)-5-(2,2-difluoroacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(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;(4S,9aR)-4-(1-benzothiophen-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-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;(4R,9aR)-4-(1H-indol-7-yl)-5-(2-methoxyacetyl)-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-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(1-benzofuran-7-yl)-5-(2,2-difluoroacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(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;(4S,9aR)-4-(1-benzothiophen-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-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;(4R,9aR)-4-(1H-indol-7-yl)-5-(2-methoxyacetyl)-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 158473801) has the molecular formula C153H171F2N23O23S and a molecular weight of 2770.25 g/mol. Its IUPAC name is (4R,9aR)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(1-benzofuran-7-yl)-5-(2,2-difluoroacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(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;(4S,9aR)-4-(1-benzothiophen-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-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;(4R,9aR)-4-(1H-indol-7-yl)-5-(2-methoxyacetyl)-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-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(1-benzofuran-7-yl)-5-(2,2-difluoroacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(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;(4S,9aR)-4-(1-benzothiophen-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-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;(4R,9aR)-4-(1H-indol-7-yl)-5-(2-methoxyacetyl)-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: 158473801
• Molecular Formula: C153H171F2N23O23S
• Molecular Weight: 2770.25 g/mol
• Exact Mass: 2768.26
• IUPAC Name: (4R,9aR)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(1-benzofuran-7-yl)-5-(2,2-difluoroacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(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;(4S,9aR)-4-(1-benzothiophen-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-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;(4R,9aR)-4-(1H-indol-7-yl)-5-(2-methoxyacetyl)-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: COCC(=O)N1C2CCCC[C@H]2NC2=C(C(=O)NC2)[C@H]1c1cccc2cc(C)[nH]c12.COCC(=O)N1C2CCCC[C@H]2NC2=C(C(=O)NC2)[C@H]1c1cccc2cc[nH]c12.Cc1cc2cccc([C@@H]3C4=C(CNC4=O)N[C@@H]4CCCCC4N3C(=O)CO)c2o1.O=C1NCC2=C1[C@@H](c1cccc3ccoc13)N(C(=O)C(F)F)C1CCCC[C@H]1N2.O=C1NCC2=C1[C@@H](c1cccc3ccoc13)N(C(=O)C1CC1)C1CCCC[C@H]1N2.O=C1NCC2=C1[C@@H](c1cccc3ccoc13)N(C(=O)CO)C1CCCC[C@H]1N2.O=C1NCC2=C1[C@@H](c1cccc3ccsc13)N(C(=O)CO)C1CCCC[C@H]1N2
• InChI: InChI=1S/C23H28N4O3.C23H25N3O3.C22H26N4O3.C22H25N3O4.C21H21F2N3O3.C21H23N3O4.C21H23N3O3S/c1-13-10-14-6-5-7-15(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;27-22-19-17(12-24-22)25-16-6-1-2-7-18(16)26(23(28)14-8-9-14)20(19)15-5-3-4-13-10-11-29-21(13)15;1-29-12-18(27)26-17-8-3-2-7-15(17)25-16-11-24-22(28)19(16)21(26)14-6-4-5-13-9-10-23-20(13)14;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;22-19(23)21(28)26-15-7-2-1-6-13(15)25-14-10-24-20(27)16(14)17(26)12-5-3-4-11-8-9-29-18(11)12;2*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/h5-7,10,16,18,22,25-26H,3-4,8-9,11-12H2,1-2H3,(H,24,29);3-5,10-11,14,16,18,20,25H,1-2,6-9,12H2,(H,24,27);4-6,9-10,15,17,21,23,25H,2-3,7-8,11-12H2,1H3,(H,24,28);4-6,9,15,17,20,24,26H,2-3,7-8,10-11H2,1H3,(H,23,28);3-5,8-9,13,15,17,19,25H,1-2,6-7,10H2,(H,24,27);2*3-5,8-9,14,16,19,23,25H,1-2,6-7,10-11H2,(H,22,27)/t16-,18?,22-;16-,18?,20-;15-,17?,21-;15-,17?,20-;13-,15?,17-;2*14-,16?,19-/m1111111/s1
• InChIKey: HGRIKLBWVJWTLG-IKNPWZAUSA-N
• XLogP: 15.71
• TPSA: 593.37 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2770.25
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of (4R,9aR)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(1-benzofuran-7-yl)-5-(2,2-difluoroacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(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;(4S,9aR)-4-(1-benzothiophen-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-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;(4R,9aR)-4-(1H-indol-7-yl)-5-(2-methoxyacetyl)-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-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(1-benzofuran-7-yl)-5-(2,2-difluoroacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(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;(4S,9aR)-4-(1-benzothiophen-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-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;(4R,9aR)-4-(1H-indol-7-yl)-5-(2-methoxyacetyl)-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 158473801) is (4R,9aR)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(1-benzofuran-7-yl)-5-(2,2-difluoroacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(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;(4S,9aR)-4-(1-benzothiophen-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-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;(4R,9aR)-4-(1H-indol-7-yl)-5-(2-methoxyacetyl)-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-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(1-benzofuran-7-yl)-5-(2,2-difluoroacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(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;(4S,9aR)-4-(1-benzothiophen-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-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;(4R,9aR)-4-(1H-indol-7-yl)-5-(2-methoxyacetyl)-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-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(1-benzofuran-7-yl)-5-(2,2-difluoroacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(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;(4S,9aR)-4-(1-benzothiophen-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-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;(4R,9aR)-4-(1H-indol-7-yl)-5-(2-methoxyacetyl)-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 COCC(=O)N1C2CCCC[C@H]2NC2=C(C(=O)NC2)[C@H]1c1cccc2cc(C)[nH]c12.COCC(=O)N1C2CCCC[C@H]2NC2=C(C(=O)NC2)[C@H]1c1cccc2cc[nH]c12.Cc1cc2cccc([C@@H]3C4=C(CNC4=O)N[C@@H]4CCCCC4N3C(=O)CO)c2o1.O=C1NCC2=C1[C@@H](c1cccc3ccoc13)N(C(=O)C(F)F)C1CCCC[C@H]1N2.O=C1NCC2=C1[C@@H](c1cccc3ccoc13)N(C(=O)C1CC1)C1CCCC[C@H]1N2.O=C1NCC2=C1[C@@H](c1cccc3ccoc13)N(C(=O)CO)C1CCCC[C@H]1N2.O=C1NCC2=C1[C@@H](c1cccc3ccsc13)N(C(=O)CO)C1CCCC[C@H]1N2.

What is the InChIKey of (4R,9aR)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(1-benzofuran-7-yl)-5-(2,2-difluoroacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(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;(4S,9aR)-4-(1-benzothiophen-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-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;(4R,9aR)-4-(1H-indol-7-yl)-5-(2-methoxyacetyl)-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 HGRIKLBWVJWTLG-IKNPWZAUSA-N. The full InChI is InChI=1S/C23H28N4O3.C23H25N3O3.C22H26N4O3.C22H25N3O4.C21H21F2N3O3.C21H23N3O4.C21H23N3O3S/c1-13-10-14-6-5-7-15(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;27-22-19-17(12-24-22)25-16-6-1-2-7-18(16)26(23(28)14-8-9-14)20(19)15-5-3-4-13-10-11-29-21(13)15;1-29-12-18(27)26-17-8-3-2-7-15(17)25-16-11-24-22(28)19(16)21(26)14-6-4-5-13-9-10-23-20(13)14;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;22-19(23)21(28)26-15-7-2-1-6-13(15)25-14-10-24-20(27)16(14)17(26)12-5-3-4-11-8-9-29-18(11)12;2*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/h5-7,10,16,18,22,25-26H,3-4,8-9,11-12H2,1-2H3,(H,24,29);3-5,10-11,14,16,18,20,25H,1-2,6-9,12H2,(H,24,27);4-6,9-10,15,17,21,23,25H,2-3,7-8,11-12H2,1H3,(H,24,28);4-6,9,15,17,20,24,26H,2-3,7-8,10-11H2,1H3,(H,23,28);3-5,8-9,13,15,17,19,25H,1-2,6-7,10H2,(H,24,27);2*3-5,8-9,14,16,19,23,25H,1-2,6-7,10-11H2,(H,22,27)/t16-,18?,22-;16-,18?,20-;15-,17?,21-;15-,17?,20-;13-,15?,17-;2*14-,16?,19-/m1111111/s1.

What are the key properties of (4R,9aR)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(1-benzofuran-7-yl)-5-(2,2-difluoroacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(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;(4S,9aR)-4-(1-benzothiophen-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-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;(4R,9aR)-4-(1H-indol-7-yl)-5-(2-methoxyacetyl)-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-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(1-benzofuran-7-yl)-5-(2,2-difluoroacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(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;(4S,9aR)-4-(1-benzothiophen-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-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;(4R,9aR)-4-(1H-indol-7-yl)-5-(2-methoxyacetyl)-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 2770.25 g/mol, XLogP of 15.71, 16 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,9aR)-4-(1-benzofuran-7-yl)-5-(cyclopropanecarbonyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(1-benzofuran-7-yl)-5-(2,2-difluoroacetyl)-1,2,4,5a,6,7,8,9,9a,10-decahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one;(4R,9aR)-4-(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;(4S,9aR)-4-(1-benzothiophen-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-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;(4R,9aR)-4-(1H-indol-7-yl)-5-(2-methoxyacetyl)-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 158473801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).