(2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;ethane;ethyl (4S)-8-bromo-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;methane;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C164H193Br2N17O17Si2 — CID 158183641

About (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;ethane;ethyl (4S)-8-bromo-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;methane;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;ethane;ethyl (4S)-8-bromo-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;methane;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 158183641) has the molecular formula C164H193Br2N17O17Si2 and a molecular weight of 2891.44 g/mol. Its IUPAC name is (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;ethane;ethyl (4S)-8-bromo-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;methane;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;ethane;ethyl (4S)-8-bromo-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;methane;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 158183641
• Molecular Formula: C164H193Br2N17O17Si2
• Molecular Weight: 2891.44 g/mol
• Exact Mass: 2887.27
• IUPAC Name: (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;ethane;ethyl (4S)-8-bromo-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;methane;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: C.C#C[Si](C)(C)C.C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1c(C(=O)OCC)ncn1-2.CC.CC.CC.CC.CC.CC.CCOC(=O)c1ncn2c1[C@H](C)N=C(c1ccccc1)c1cc(Br)ccc1-2.CCOC(=O)c1ncn2c1[C@H](C)N=C(c1ccccc1)c1cc(C#C[Si](C)(C)C)ccc1-2.C[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O.C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O.C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1C(=O)c1ccccc1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Nc1ccccc1C(=O)c1ccccc1.[2H]C#C
• InChI: InChI=1S/C26H27N3O2Si.C23H19N3O2.C21H18BrN3O2.C21H24N2O4.C16H13BrN2O.C16H14N2O.C13H11NO.C8H15NO4.C5H10Si.6C2H6.C2H2.CH4/c1-6-31-26(30)24-25-18(2)28-23(20-10-8-7-9-11-20)21-16-19(14-15-32(3,4)5)12-13-22(21)29(25)17-27-24;1-4-16-11-12-19-18(13-16)20(17-9-7-6-8-10-17)25-15(3)22-21(23(27)28-5-2)24-14-26(19)22;1-3-27-21(26)19-20-13(2)24-18(14-7-5-4-6-8-14)16-11-15(22)9-10-17(16)25(20)12-23-19;1-14(22-20(26)27-21(2,3)4)19(25)23-17-13-9-8-12-16(17)18(24)15-10-6-5-7-11-15;1-10-16(20)19-14-8-7-12(17)9-13(14)15(18-10)11-5-3-2-4-6-11;1-11-16(19)18-14-10-6-5-9-13(14)15(17-11)12-7-3-2-4-8-12;14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10;1-5(6(10)11)9-7(12)13-8(2,3)4;1-5-6(2,3)4;7*1-2;/h7-13,16-18H,6H2,1-5H3;1,6-15H,5H2,2-3H3;4-13H,3H2,1-2H3;5-14H,1-4H3,(H,22,26)(H,23,25);2-10H,1H3,(H,19,20);2-11H,1H3,(H,18,19);1-9H,14H2;5H,1-4H3,(H,9,12)(H,10,11);1H,2-4H3;6*1-2H3;1-2H;1H4/t18-;15-;13-;14-;10-;11-;;5-;;;;;;;;;/m000000.0........./s1/i;;;;;;;;;;;;;;;1D
• InChIKey: FYWVDVAFEOCRSL-WZDJRAEQSA-N
• XLogP: 36.14
• TPSA: 455.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2891.44
LogP ≤ 5	36.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;ethane;ethyl (4S)-8-bromo-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;methane;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;ethane;ethyl (4S)-8-bromo-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;methane;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 158183641) is (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;ethane;ethyl (4S)-8-bromo-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;methane;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;ethane;ethyl (4S)-8-bromo-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;methane;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;ethane;ethyl (4S)-8-bromo-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;methane;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C.C#C[Si](C)(C)C.C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1c(C(=O)OCC)ncn1-2.CC.CC.CC.CC.CC.CC.CCOC(=O)c1ncn2c1[C@H](C)N=C(c1ccccc1)c1cc(Br)ccc1-2.CCOC(=O)c1ncn2c1[C@H](C)N=C(c1ccccc1)c1cc(C#C[Si](C)(C)C)ccc1-2.C[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O.C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O.C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1C(=O)c1ccccc1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Nc1ccccc1C(=O)c1ccccc1.[2H]C#C.

What is the InChIKey of (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;ethane;ethyl (4S)-8-bromo-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;methane;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is FYWVDVAFEOCRSL-WZDJRAEQSA-N. The full InChI is InChI=1S/C26H27N3O2Si.C23H19N3O2.C21H18BrN3O2.C21H24N2O4.C16H13BrN2O.C16H14N2O.C13H11NO.C8H15NO4.C5H10Si.6C2H6.C2H2.CH4/c1-6-31-26(30)24-25-18(2)28-23(20-10-8-7-9-11-20)21-16-19(14-15-32(3,4)5)12-13-22(21)29(25)17-27-24;1-4-16-11-12-19-18(13-16)20(17-9-7-6-8-10-17)25-15(3)22-21(23(27)28-5-2)24-14-26(19)22;1-3-27-21(26)19-20-13(2)24-18(14-7-5-4-6-8-14)16-11-15(22)9-10-17(16)25(20)12-23-19;1-14(22-20(26)27-21(2,3)4)19(25)23-17-13-9-8-12-16(17)18(24)15-10-6-5-7-11-15;1-10-16(20)19-14-8-7-12(17)9-13(14)15(18-10)11-5-3-2-4-6-11;1-11-16(19)18-14-10-6-5-9-13(14)15(17-11)12-7-3-2-4-8-12;14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10;1-5(6(10)11)9-7(12)13-8(2,3)4;1-5-6(2,3)4;7*1-2;/h7-13,16-18H,6H2,1-5H3;1,6-15H,5H2,2-3H3;4-13H,3H2,1-2H3;5-14H,1-4H3,(H,22,26)(H,23,25);2-10H,1H3,(H,19,20);2-11H,1H3,(H,18,19);1-9H,14H2;5H,1-4H3,(H,9,12)(H,10,11);1H,2-4H3;6*1-2H3;1-2H;1H4/t18-;15-;13-;14-;10-;11-;;5-;;;;;;;;;/m000000.0........./s1/i;;;;;;;;;;;;;;;1D;.

What are the key properties of (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;ethane;ethyl (4S)-8-bromo-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;methane;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;ethane;ethyl (4S)-8-bromo-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;methane;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 2891.44 g/mol, XLogP of 36.14, 20 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;ethane;ethyl (4S)-8-bromo-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;methane;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 158183641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).