(2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C138H144BBr4Cl7N25O15PS — CID 167646872

IUPAC(2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)C.CCn1cc(-c2ccc3c(c2)C(c2ccc(Cl)cc2)=N[C@@H](C)c2nnc(C)n2-3)cn1.C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Br)cc1C(=O)c1ccc(Cl)cc1.C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(Br)ccc2NC1=O.C[C@H](CC(=O)OC(C)(C)C)C(=O)O.Cc1nnc2n1-c1ccc(-c3cn[nH]c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2C.Cc1nnc2n1-c1ccc(Br)cc1C(c1ccc(Cl)cc1)=N[C@H]2C.Nc1ccc(Br)cc1C(=O)c1ccc(Cl)cc1.O=P(Cl)(N1CCOCC1)N1CCOCC1.S
InChIInChI=1S/C23H21ClN6.C21H22BrClN2O4.C21H17ClN6.C18H14BrClN4.C16H12BrClN2O.C13H9BrClNO.C9H15BN2O2.C9H16O4.C8H16ClN2O3P.H2S/c1-4-29-13-18(12-25-29)17-7-10-21-20(11-17)22(16-5-8-19(24)9-6-16)26-14(2)23-28-27-15(3)30(21)23;1-12(24-20(28)29-21(2,3)4)19(27)25-17-10-7-14(22)11-16(17)18(26)13-5-8-15(23)9-6-13;1-12-21-27-26-13(2)28(21)19-8-5-15(16-10-23-24-11-16)9-18(19)20(25-12)14-3-6-17(22)7-4-14;1-10-18-23-22-11(2)24(18)16-8-5-13(19)9-15(16)17(21-10)12-3-6-14(20)7-4-12;1-9-16(21)20-14-7-4-11(17)8-13(14)15(19-9)10-2-5-12(18)6-3-10;14-9-3-6-12(16)11(7-9)13(17)8-1-4-10(15)5-2-8;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-6(8(11)12)5-7(10)13-9(2,3)4;9-15(12,10-1-5-13-6-2-10)11-3-7-14-8-4-11;/h5-14H,4H2,1-3H3;5-12H,1-4H3,(H,24,28)(H,25,27);3-12H,1-2H3,(H,23,24);3-10H,1-2H3;2-9H,1H3,(H,20,21);1-7H,16H2;5-6H,1-4H3,(H,11,12);6H,5H2,1-4H3,(H,11,12);1-8H2;1H2/t14-;2*12-;10-;9-;;;6-;;/m01000..1../s1
InChIKeyPZSBAASOPYVRNZ-BJWSHFNTSA-N
MW3034.47 g/mol
LogP31.10
Rot. Bonds20

About (2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

(2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 167646872) has the molecular formula C138H144BBr4Cl7N25O15PS and a molecular weight of 3034.47 g/mol. Its IUPAC name is (2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name(2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID167646872
Molecular FormulaC138H144BBr4Cl7N25O15PS
Molecular Weight3034.47 g/mol
Exact Mass3025.54
IUPAC Name(2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)C.CCn1cc(-c2ccc3c(c2)C(c2ccc(Cl)cc2)=N[C@@H](C)c2nnc(C)n2-3)cn1.C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Br)cc1C(=O)c1ccc(Cl)cc1.C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(Br)ccc2NC1=O.C[C@H](CC(=O)OC(C)(C)C)C(=O)O.Cc1nnc2n1-c1ccc(-c3cn[nH]c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2C.Cc1nnc2n1-c1ccc(Br)cc1C(c1ccc(Cl)cc1)=N[C@H]2C.Nc1ccc(Br)cc1C(=O)c1ccc(Cl)cc1.O=P(Cl)(N1CCOCC1)N1CCOCC1.S
InChIInChI=1S/C23H21ClN6.C21H22BrClN2O4.C21H17ClN6.C18H14BrClN4.C16H12BrClN2O.C13H9BrClNO.C9H15BN2O2.C9H16O4.C8H16ClN2O3P.H2S/c1-4-29-13-18(12-25-29)17-7-10-21-20(11-17)22(16-5-8-19(24)9-6-16)26-14(2)23-28-27-15(3)30(21)23;1-12(24-20(28)29-21(2,3)4)19(27)25-17-10-7-14(22)11-16(17)18(26)13-5-8-15(23)9-6-13;1-12-21-27-26-13(2)28(21)19-8-5-15(16-10-23-24-11-16)9-18(19)20(25-12)14-3-6-17(22)7-4-14;1-10-18-23-22-11(2)24(18)16-8-5-13(19)9-15(16)17(21-10)12-3-6-14(20)7-4-12;1-9-16(21)20-14-7-4-11(17)8-13(14)15(19-9)10-2-5-12(18)6-3-10;14-9-3-6-12(16)11(7-9)13(17)8-1-4-10(15)5-2-8;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-6(8(11)12)5-7(10)13-9(2,3)4;9-15(12,10-1-5-13-6-2-10)11-3-7-14-8-4-11;/h5-14H,4H2,1-3H3;5-12H,1-4H3,(H,24,28)(H,25,27);3-12H,1-2H3,(H,23,24);3-10H,1-2H3;2-9H,1H3,(H,20,21);1-7H,16H2;5-6H,1-4H3,(H,11,12);6H,5H2,1-4H3,(H,11,12);1-8H2;1H2/t14-;2*12-;10-;9-;;;6-;;/m01000..1../s1
InChIKeyPZSBAASOPYVRNZ-BJWSHFNTSA-N
XLogP31.10
TPSA497.51 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds20
Heavy Atoms192
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003034.47
LogP ≤ 531.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of (2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 167646872) is (2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for (2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for (2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2cn[nH]c2)OC1(C)C.CCn1cc(-c2ccc3c(c2)C(c2ccc(Cl)cc2)=N[C@@H](C)c2nnc(C)n2-3)cn1.C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Br)cc1C(=O)c1ccc(Cl)cc1.C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(Br)ccc2NC1=O.C[C@H](CC(=O)OC(C)(C)C)C(=O)O.Cc1nnc2n1-c1ccc(-c3cn[nH]c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2C.Cc1nnc2n1-c1ccc(Br)cc1C(c1ccc(Cl)cc1)=N[C@H]2C.Nc1ccc(Br)cc1C(=O)c1ccc(Cl)cc1.O=P(Cl)(N1CCOCC1)N1CCOCC1.S.
What is the InChIKey of (2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is PZSBAASOPYVRNZ-BJWSHFNTSA-N. The full InChI is InChI=1S/C23H21ClN6.C21H22BrClN2O4.C21H17ClN6.C18H14BrClN4.C16H12BrClN2O.C13H9BrClNO.C9H15BN2O2.C9H16O4.C8H16ClN2O3P.H2S/c1-4-29-13-18(12-25-29)17-7-10-21-20(11-17)22(16-5-8-19(24)9-6-16)26-14(2)23-28-27-15(3)30(21)23;1-12(24-20(28)29-21(2,3)4)19(27)25-17-10-7-14(22)11-16(17)18(26)13-5-8-15(23)9-6-13;1-12-21-27-26-13(2)28(21)19-8-5-15(16-10-23-24-11-16)9-18(19)20(25-12)14-3-6-17(22)7-4-14;1-10-18-23-22-11(2)24(18)16-8-5-13(19)9-15(16)17(21-10)12-3-6-14(20)7-4-12;1-9-16(21)20-14-7-4-11(17)8-13(14)15(19-9)10-2-5-12(18)6-3-10;14-9-3-6-12(16)11(7-9)13(17)8-1-4-10(15)5-2-8;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-6(8(11)12)5-7(10)13-9(2,3)4;9-15(12,10-1-5-13-6-2-10)11-3-7-14-8-4-11;/h5-14H,4H2,1-3H3;5-12H,1-4H3,(H,24,28)(H,25,27);3-12H,1-2H3,(H,23,24);3-10H,1-2H3;2-9H,1H3,(H,20,21);1-7H,16H2;5-6H,1-4H3,(H,11,12);6H,5H2,1-4H3,(H,11,12);1-8H2;1H2/t14-;2*12-;10-;9-;;;6-;;/m01000..1../s1.
What are the key properties of (2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
(2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 3034.47 g/mol, XLogP of 31.10, 20 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 167646872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).