4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-bromo-5-fluoropyridine-4-carboxylic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride

C145H134Br4ClF8N21O15 — CID 164979964

IUPAC4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-bromo-5-fluoropyridine-4-carboxylic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride
SMILESCCOC=O.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1.COc1ccc(CNN)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(CC(=O)c3cc(Br)ncc3F)n2)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(N)n2)cc1.Cl.N#CC(C=O)Cc1ccccc1.N#CCCc1ccccc1.O=C(O)c1cc(Br)ncc1F
InChIInChI=1S/2C33H27BrF3N5O3.C25H21BrFN3O2.C18H19N3O.C10H9NO.C9H9N.C8H12N2O.C6H3BrFNO2.C3H6O2.ClH/c2*1-19-14-25-28(18-40(19)31(44)22-10-13-27(34)26(16-22)33(35,36)37)42-30(23(17-39-42)15-20-6-4-3-5-7-20)41(32(25)45)24-11-8-21(9-12-24)29(43)38-2;1-32-20-9-7-18(8-10-20)15-30-16-19(11-17-5-3-2-4-6-17)23(29-30)13-24(31)21-12-25(26)28-14-22(21)27;1-22-17-9-7-15(8-10-17)12-21-13-16(18(19)20-21)11-14-5-3-2-4-6-14;11-7-10(8-12)6-9-4-2-1-3-5-9;10-8-4-7-9-5-2-1-3-6-9;1-11-8-4-2-7(3-5-8)6-10-9;7-5-1-3(6(10)11)4(8)2-9-5;1-2-5-3-4;/h2*3-13,16-17,19H,14-15,18H2,1-2H3,(H,38,43);2-10,12,14,16H,11,13,15H2,1H3;2-10,13H,11-12H2,1H3,(H2,19,20);1-5,8,10H,6H2;1-3,5-6H,4,7H2;2-5,10H,6,9H2,1H3;1-2H,(H,10,11);3H,2H2,1H3;1H/t2*19-;;;;;;;;/m10......../s1
InChIKeyGBGFQJIVBUQGMO-UIPJOSJKSA-N
MW2917.85 g/mol
LogP26.63
Rot. Bonds34

About 4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-bromo-5-fluoropyridine-4-carboxylic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride

4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-bromo-5-fluoropyridine-4-carboxylic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride (PubChem CID 164979964) has the molecular formula C145H134Br4ClF8N21O15 and a molecular weight of 2917.85 g/mol. Its IUPAC name is 4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-bromo-5-fluoropyridine-4-carboxylic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride.

Molecular Properties

Compound Name4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-bromo-5-fluoropyridine-4-carboxylic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride
PubChem CID164979964
Molecular FormulaC145H134Br4ClF8N21O15
Molecular Weight2917.85 g/mol
Exact Mass2911.67
IUPAC Name4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-bromo-5-fluoropyridine-4-carboxylic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride
SMILESCCOC=O.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1.COc1ccc(CNN)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(CC(=O)c3cc(Br)ncc3F)n2)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(N)n2)cc1.Cl.N#CC(C=O)Cc1ccccc1.N#CCCc1ccccc1.O=C(O)c1cc(Br)ncc1F
InChIInChI=1S/2C33H27BrF3N5O3.C25H21BrFN3O2.C18H19N3O.C10H9NO.C9H9N.C8H12N2O.C6H3BrFNO2.C3H6O2.ClH/c2*1-19-14-25-28(18-40(19)31(44)22-10-13-27(34)26(16-22)33(35,36)37)42-30(23(17-39-42)15-20-6-4-3-5-7-20)41(32(25)45)24-11-8-21(9-12-24)29(43)38-2;1-32-20-9-7-18(8-10-20)15-30-16-19(11-17-5-3-2-4-6-17)23(29-30)13-24(31)21-12-25(26)28-14-22(21)27;1-22-17-9-7-15(8-10-17)12-21-13-16(18(19)20-21)11-14-5-3-2-4-6-14;11-7-10(8-12)6-9-4-2-1-3-5-9;10-8-4-7-9-5-2-1-3-6-9;1-11-8-4-2-7(3-5-8)6-10-9;7-5-1-3(6(10)11)4(8)2-9-5;1-2-5-3-4;/h2*3-13,16-17,19H,14-15,18H2,1-2H3,(H,38,43);2-10,12,14,16H,11,13,15H2,1H3;2-10,13H,11-12H2,1H3,(H2,19,20);1-5,8,10H,6H2;1-3,5-6H,4,7H2;2-5,10H,6,9H2,1H3;1-2H,(H,10,11);3H,2H2,1H3;1H/t2*19-;;;;;;;;/m10......../s1
InChIKeyGBGFQJIVBUQGMO-UIPJOSJKSA-N
XLogP26.63
TPSA475.92 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds34
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002917.85
LogP ≤ 526.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-bromo-5-fluoropyridine-4-carboxylic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride with MolForge

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Related Compounds

CID 165023831
CID 165023831
5-benzyl-12-(4-bromo-3-methylbenzoyl)-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;5-benzyl-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;4-bromo-3-methylbenzoic acid;2,2,2-trifluoroacetaldehyde
CID 165034055
CID 164987823
CID 164987823
2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(5-fluoro-2-methyl-4-pyridinyl)ethanone;4-(5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl)-N-methylbenzamide;5-benzyl-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;5-benzyl-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2-(4-benzyl-1H-pyrazol-5-yl)-1-(5-fluoro-2-methyl-4-pyridinyl)ethanone;4-bromo-3-methylbenzoic acid;tert-butyl 5-benzyl-11-methyl-7-[4-(methylcarbamoyl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;tert-butyl 5-benzyl-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;[4-(methylcarbamoyl)phenyl]boronic acid
CID 165104768
CID 165105472
CID 165105472
4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(3-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-(4-benzyl-1H-pyrazol-5-yl)-1-(3-fluoro-4-pyridinyl)ethanone;5-benzyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;tert-butyl 5-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate;ethyl formate;3-fluoropyridine-4-carboxylic acid;(4-methoxyphenyl)methylhydrazine;[4-(methylcarbamoyl)phenyl]boronic acid;3-phenylpropanenitrile;hydrochloride
CID 165105753
5-benzyl-11-ethyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-ethenyl-5-fluoro-4-pyridinyl)ethanone;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-ethyl-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-(4-benzyl-1H-pyrazol-5-yl)-1-(2-ethyl-5-fluoro-4-pyridinyl)ethanone;2-bromo-5-fluoropyridine-4-carboxylic acid;ethenylboronic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride
CID 165110931

Frequently Asked Questions

What is the IUPAC name of 4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-bromo-5-fluoropyridine-4-carboxylic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride?
The IUPAC name of 4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-bromo-5-fluoropyridine-4-carboxylic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride (CID 164979964) is 4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-bromo-5-fluoropyridine-4-carboxylic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride.
What is the SMILES notation for 4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-bromo-5-fluoropyridine-4-carboxylic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride?
The canonical SMILES for 4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-bromo-5-fluoropyridine-4-carboxylic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride is CCOC=O.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1.COc1ccc(CNN)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(CC(=O)c3cc(Br)ncc3F)n2)cc1.COc1ccc(Cn2cc(Cc3ccccc3)c(N)n2)cc1.Cl.N#CC(C=O)Cc1ccccc1.N#CCCc1ccccc1.O=C(O)c1cc(Br)ncc1F.
What is the InChIKey of 4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-bromo-5-fluoropyridine-4-carboxylic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride?
The InChIKey is GBGFQJIVBUQGMO-UIPJOSJKSA-N. The full InChI is InChI=1S/2C33H27BrF3N5O3.C25H21BrFN3O2.C18H19N3O.C10H9NO.C9H9N.C8H12N2O.C6H3BrFNO2.C3H6O2.ClH/c2*1-19-14-25-28(18-40(19)31(44)22-10-13-27(34)26(16-22)33(35,36)37)42-30(23(17-39-42)15-20-6-4-3-5-7-20)41(32(25)45)24-11-8-21(9-12-24)29(43)38-2;1-32-20-9-7-18(8-10-20)15-30-16-19(11-17-5-3-2-4-6-17)23(29-30)13-24(31)21-12-25(26)28-14-22(21)27;1-22-17-9-7-15(8-10-17)12-21-13-16(18(19)20-21)11-14-5-3-2-4-6-14;11-7-10(8-12)6-9-4-2-1-3-5-9;10-8-4-7-9-5-2-1-3-6-9;1-11-8-4-2-7(3-5-8)6-10-9;7-5-1-3(6(10)11)4(8)2-9-5;1-2-5-3-4;/h2*3-13,16-17,19H,14-15,18H2,1-2H3,(H,38,43);2-10,12,14,16H,11,13,15H2,1H3;2-10,13H,11-12H2,1H3,(H2,19,20);1-5,8,10H,6H2;1-3,5-6H,4,7H2;2-5,10H,6,9H2,1H3;1-2H,(H,10,11);3H,2H2,1H3;1H/t2*19-;;;;;;;;/m10......../s1.
What are the key properties of 4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-bromo-5-fluoropyridine-4-carboxylic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride?
4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-bromo-5-fluoropyridine-4-carboxylic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride has a molecular weight of 2917.85 g/mol, XLogP of 26.63, 34 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine;2-[4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-(2-bromo-5-fluoro-4-pyridinyl)ethanone;2-benzyl-3-oxopropanenitrile;2-bromo-5-fluoropyridine-4-carboxylic acid;ethyl formate;(4-methoxyphenyl)methylhydrazine;3-phenylpropanenitrile;hydrochloride is sourced from PubChem (CID 164979964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).