(6aS)-3-(3-bromopropoxy)-2-methoxy-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;bis(2-methoxyethyl(trimethyl)silane);prop-2-enyl (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl formate

C196H241Br5N14O35Si3 — CID 167585853

About (6aS)-3-(3-bromopropoxy)-2-methoxy-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;bis(2-methoxyethyl(trimethyl)silane);prop-2-enyl (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl formate

(6aS)-3-(3-bromopropoxy)-2-methoxy-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;bis(2-methoxyethyl(trimethyl)silane);prop-2-enyl (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl formate (PubChem CID 167585853) has the molecular formula C196H241Br5N14O35Si3 and a molecular weight of 3836.92 g/mol. Its IUPAC name is (6aS)-3-(3-bromopropoxy)-2-methoxy-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;bis(2-methoxyethyl(trimethyl)silane);prop-2-enyl (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl formate.

Molecular Properties

• Compound Name: (6aS)-3-(3-bromopropoxy)-2-methoxy-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;bis(2-methoxyethyl(trimethyl)silane);prop-2-enyl (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl formate
• PubChem CID: 167585853
• Molecular Formula: C196H241Br5N14O35Si3
• Molecular Weight: 3836.92 g/mol
• Exact Mass: 3829.27
• IUPAC Name: (6aS)-3-(3-bromopropoxy)-2-methoxy-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;bis(2-methoxyethyl(trimethyl)silane);prop-2-enyl (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl formate
• SMILES: C=CCOC(=O)N1C[C@@H]2CC(c3ccc(C)cc3)=CN2C(=O)c2cc(OC)c(OCCCBr)cc21.C=CCOC(=O)N1C[C@@H]2CC(c3ccc(C)cc3)=CN2C(=O)c2cc(OC)c(OCCCOc3cc4c(cc3C)C(=O)N3CC5(CC5)C[C@H]3C(O[Si](C)(C)C(C)(C)C)N4C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](C)C(C)C)cc3)cc21.C=CCOC=O.COCC[Si](C)(C)C.COCC[Si](C)(C)C.COc1cc2c(cc1OCCCBr)CC[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.COc1cc2c(cc1OCCCBr)N=C[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.COc1cc2c(cc1OCCCBr)NC(=O)[C@@H]1CC(C)=CN1C2=O.COc1cc2c(cc1OCCCBr)NC(=O)[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O
• InChI: InChI=1S/C66H83N5O12Si.C27H29BrN2O5.C24H26BrNO3.C23H23BrN2O4.C23H23BrN2O3.C17H19BrN2O4.2C6H16OSi.C4H6O2/c1-14-26-81-63(76)69-37-49-31-48(47-22-16-41(4)17-23-47)36-68(49)60(74)51-32-57(78-11)58(33-52(51)69)80-28-15-27-79-56-34-53-50(29-42(56)5)61(75)70-39-66(24-25-66)35-54(70)62(83-84(12,13)65(8,9)10)71(53)64(77)82-38-46-20-18-45(19-21-46)30-55(72)44(7)67-59(73)43(6)40(2)3;1-4-11-35-27(32)30-17-21-13-20(19-8-6-18(2)7-9-19)16-29(21)26(31)22-14-24(33-3)25(15-23(22)30)34-12-5-10-28;1-16-4-6-17(7-5-16)19-12-20-9-8-18-13-23(29-11-3-10-25)22(28-2)14-21(18)24(27)26(20)15-19;1-14-4-6-15(7-5-14)16-10-19-22(27)25-18-12-21(30-9-3-8-24)20(29-2)11-17(18)23(28)26(19)13-16;1-15-4-6-16(7-5-15)17-10-18-13-25-20-12-22(29-9-3-8-24)21(28-2)11-19(20)23(27)26(18)14-17;1-10-6-13-16(21)19-12-8-15(24-5-3-4-18)14(23-2)7-11(12)17(22)20(13)9-10;2*1-7-5-6-8(2,3)4;1-2-3-6-4-5/h14,16-23,29,32-34,36,40,43-44,49,54,62H,1,15,24-28,30-31,35,37-39H2,2-13H3,(H,67,73);4,6-9,14-16,21H,1,5,10-13,17H2,2-3H3;4-7,13-15,20H,3,8-12H2,1-2H3;4-7,11-13,19H,3,8-10H2,1-2H3,(H,25,27);4-7,11-14,18H,3,8-10H2,1-2H3;7-9,13H,3-6H2,1-2H3,(H,19,21);2*5-6H2,1-4H3;2,4H,1,3H2/t43-,44-,49-,54-,62?;21-;20-;19-;18-;13-;;;/m001000.../s1
• InChIKey: HUGNGDVCUCTEHL-GYHLYEPHSA-N
• XLogP: 39.63
• TPSA: 521.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 60
• Heavy Atoms: 253
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3836.92
LogP ≤ 5	39.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-(3-bromopropoxy)-2-methoxy-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;bis(2-methoxyethyl(trimethyl)silane);prop-2-enyl (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl formate?

The IUPAC name of (6aS)-3-(3-bromopropoxy)-2-methoxy-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;bis(2-methoxyethyl(trimethyl)silane);prop-2-enyl (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl formate (CID 167585853) is (6aS)-3-(3-bromopropoxy)-2-methoxy-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;bis(2-methoxyethyl(trimethyl)silane);prop-2-enyl (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl formate.

What is the SMILES notation for (6aS)-3-(3-bromopropoxy)-2-methoxy-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;bis(2-methoxyethyl(trimethyl)silane);prop-2-enyl (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl formate?

The canonical SMILES for (6aS)-3-(3-bromopropoxy)-2-methoxy-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;bis(2-methoxyethyl(trimethyl)silane);prop-2-enyl (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl formate is C=CCOC(=O)N1C[C@@H]2CC(c3ccc(C)cc3)=CN2C(=O)c2cc(OC)c(OCCCBr)cc21.C=CCOC(=O)N1C[C@@H]2CC(c3ccc(C)cc3)=CN2C(=O)c2cc(OC)c(OCCCOc3cc4c(cc3C)C(=O)N3CC5(CC5)C[C@H]3C(O[Si](C)(C)C(C)(C)C)N4C(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](C)C(C)C)cc3)cc21.C=CCOC=O.COCC[Si](C)(C)C.COCC[Si](C)(C)C.COc1cc2c(cc1OCCCBr)CC[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.COc1cc2c(cc1OCCCBr)N=C[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.COc1cc2c(cc1OCCCBr)NC(=O)[C@@H]1CC(C)=CN1C2=O.COc1cc2c(cc1OCCCBr)NC(=O)[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.

What is the InChIKey of (6aS)-3-(3-bromopropoxy)-2-methoxy-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;bis(2-methoxyethyl(trimethyl)silane);prop-2-enyl (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl formate?

The InChIKey is HUGNGDVCUCTEHL-GYHLYEPHSA-N. The full InChI is InChI=1S/C66H83N5O12Si.C27H29BrN2O5.C24H26BrNO3.C23H23BrN2O4.C23H23BrN2O3.C17H19BrN2O4.2C6H16OSi.C4H6O2/c1-14-26-81-63(76)69-37-49-31-48(47-22-16-41(4)17-23-47)36-68(49)60(74)51-32-57(78-11)58(33-52(51)69)80-28-15-27-79-56-34-53-50(29-42(56)5)61(75)70-39-66(24-25-66)35-54(70)62(83-84(12,13)65(8,9)10)71(53)64(77)82-38-46-20-18-45(19-21-46)30-55(72)44(7)67-59(73)43(6)40(2)3;1-4-11-35-27(32)30-17-21-13-20(19-8-6-18(2)7-9-19)16-29(21)26(31)22-14-24(33-3)25(15-23(22)30)34-12-5-10-28;1-16-4-6-17(7-5-16)19-12-20-9-8-18-13-23(29-11-3-10-25)22(28-2)14-21(18)24(27)26(20)15-19;1-14-4-6-15(7-5-14)16-10-19-22(27)25-18-12-21(30-9-3-8-24)20(29-2)11-17(18)23(28)26(19)13-16;1-15-4-6-16(7-5-15)17-10-18-13-25-20-12-22(29-9-3-8-24)21(28-2)11-19(20)23(27)26(18)14-17;1-10-6-13-16(21)19-12-8-15(24-5-3-4-18)14(23-2)7-11(12)17(22)20(13)9-10;2*1-7-5-6-8(2,3)4;1-2-3-6-4-5/h14,16-23,29,32-34,36,40,43-44,49,54,62H,1,15,24-28,30-31,35,37-39H2,2-13H3,(H,67,73);4,6-9,14-16,21H,1,5,10-13,17H2,2-3H3;4-7,13-15,20H,3,8-12H2,1-2H3;4-7,11-13,19H,3,8-10H2,1-2H3,(H,25,27);4-7,11-14,18H,3,8-10H2,1-2H3;7-9,13H,3-6H2,1-2H3,(H,19,21);2*5-6H2,1-4H3;2,4H,1,3H2/t43-,44-,49-,54-,62?;21-;20-;19-;18-;13-;;;/m001000.../s1.

What are the key properties of (6aS)-3-(3-bromopropoxy)-2-methoxy-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;bis(2-methoxyethyl(trimethyl)silane);prop-2-enyl (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl formate?

(6aS)-3-(3-bromopropoxy)-2-methoxy-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;bis(2-methoxyethyl(trimethyl)silane);prop-2-enyl (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl formate has a molecular weight of 3836.92 g/mol, XLogP of 39.63, 60 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-(3-bromopropoxy)-2-methoxy-8-methyl-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;(6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;bis(2-methoxyethyl(trimethyl)silane);prop-2-enyl (6aS)-3-(3-bromopropoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl formate is sourced from PubChem (CID 167585853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).