(4R,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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

C108H118F2N16O16S — CID 160722595

About (4R,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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 (PubChem CID 160722595) has the molecular formula C108H118F2N16O16S and a molecular weight of 1966.29 g/mol. Its IUPAC name is (4R,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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.

Molecular Properties

• Compound Name: (4R,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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
• PubChem CID: 160722595
• Molecular Formula: C108H118F2N16O16S
• Molecular Weight: 1966.29 g/mol
• Exact Mass: 1964.86
• IUPAC Name: (4R,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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
• SMILES: COCC(=O)N1[C@@H]2CCCC[C@H]2NC2=C(C(=O)NC2)[C@H]1c1cccc2cc[nH]c12.O=C1NCC2=C1[C@@H](c1cccc3ccoc13)N(C(=O)C(F)F)[C@@H]1CCCC[C@H]1N2.O=C1NCC2=C1[C@@H](c1cccc3ccoc13)N(C(=O)C1CC1)[C@@H]1CCCC[C@H]1N2.O=C1NCC2=C1[C@@H](c1cccc3ccoc13)N(C(=O)CO)[C@@H]1CCCC[C@H]1N2.O=C1NCC2=C1[C@@H](c1cccc3ccsc13)N(C(=O)CO)[C@@H]1CCCC[C@H]1N2
• InChI: InChI=1S/C23H25N3O3.C22H26N4O3.C21H21F2N3O3.C21H23N3O4.C21H23N3O3S/c27-22-19-17(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;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/h3-5,10-11,14,16,18,20,25H,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);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-,20-;15-,17-,21-;13-,15-,17-;2*14-,16-,19-/m11111/s1
• InChIKey: RTHIEFXSHGHZOS-XQGCRXLXSA-N
• XLogP: 11.51
• TPSA: 412.10 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1966.29
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (4R,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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?

The IUPAC name of (4R,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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 (CID 160722595) is (4R,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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.

What is the SMILES notation for (4R,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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?

The canonical SMILES for (4R,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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 is COCC(=O)N1[C@@H]2CCCC[C@H]2NC2=C(C(=O)NC2)[C@H]1c1cccc2cc[nH]c12.O=C1NCC2=C1[C@@H](c1cccc3ccoc13)N(C(=O)C(F)F)[C@@H]1CCCC[C@H]1N2.O=C1NCC2=C1[C@@H](c1cccc3ccoc13)N(C(=O)C1CC1)[C@@H]1CCCC[C@H]1N2.O=C1NCC2=C1[C@@H](c1cccc3ccoc13)N(C(=O)CO)[C@@H]1CCCC[C@H]1N2.O=C1NCC2=C1[C@@H](c1cccc3ccsc13)N(C(=O)CO)[C@@H]1CCCC[C@H]1N2.

What is the InChIKey of (4R,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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?

The InChIKey is RTHIEFXSHGHZOS-XQGCRXLXSA-N. The full InChI is InChI=1S/C23H25N3O3.C22H26N4O3.C21H21F2N3O3.C21H23N3O4.C21H23N3O3S/c27-22-19-17(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;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/h3-5,10-11,14,16,18,20,25H,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);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-,20-;15-,17-,21-;13-,15-,17-;2*14-,16-,19-/m11111/s1.

What are the key properties of (4R,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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 has a molecular weight of 1966.29 g/mol, XLogP of 11.51, 11 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5aR,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,5aR,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,5aR,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,5aR,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,5aR,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 is sourced from PubChem (CID 160722595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).