4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-methylphenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-cyanobenzoyl)-8-oxo-5-(1-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-[[4-(2-oxopropoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

C190H157Br5Cl5F2N35O20 — CID 163474815

IUPAC4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-methylphenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-cyanobenzoyl)-8-oxo-5-(1-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-[[4-(2-oxopropoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(C(C)c5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C#N)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(F)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)cn2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(NCc5ccc(C)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(NCc5ccc(OCC(C)=O)cc5)c24)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Nc5ccc(F)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C34H30Cl2N6O5.C33H27BrN6O3.C32H28BrClN6O3.C31H24BrClFN5O3.C30H23BrClFN6O3.C30H25BrN6O3/c1-20(43)19-47-25-10-3-21(4-11-25)16-38-29-17-39-42-30-18-40(33(45)23-7-12-27(35)28(36)15-23)14-13-26(30)34(46)41(32(29)42)24-8-5-22(6-9-24)31(44)37-2;1-20(21-6-4-3-5-7-21)27-18-37-40-29-19-38(32(42)23-10-13-28(34)24(16-23)17-35)15-14-26(29)33(43)39(31(27)40)25-11-8-22(9-12-25)30(41)36-2;1-19-3-5-20(6-4-19)16-36-27-17-37-40-28-18-38(31(42)22-9-12-25(33)26(34)15-22)14-13-24(28)32(43)39(30(27)40)23-10-7-21(8-11-23)29(41)35-2;1-35-28(40)19-4-9-23(10-5-19)38-29-21(14-18-2-7-22(34)8-3-18)16-36-39(29)27-17-37(13-12-24(27)31(38)42)30(41)20-6-11-25(32)26(33)15-20;1-34-27(40)17-2-9-21(10-3-17)38-28-25(36-20-7-5-19(33)6-8-20)15-35-39(28)26-16-37(13-12-22(26)30(38)42)29(41)18-4-11-23(31)24(32)14-18;1-32-27(38)20-7-10-23(11-8-20)36-28-21(15-19-5-3-2-4-6-19)16-34-37(28)26-18-35(14-13-24(26)29(36)39)30(40)25-12-9-22(31)17-33-25/h3-12,15,17,38H,13-14,16,18-19H2,1-2H3,(H,37,44);3-13,16,18,20H,14-15,19H2,1-2H3,(H,36,41);3-12,15,17,36H,13-14,16,18H2,1-2H3,(H,35,41);2-11,15-16H,12-14,17H2,1H3,(H,35,40);2-11,14-15,36H,12-13,16H2,1H3,(H,34,40);2-12,16-17H,13-15,18H2,1H3,(H,32,38)
InChIKeyBZOOZWMACXUPSI-UHFFFAOYSA-N
MW3865.35 g/mol
LogP29.46
Rot. Bonds35

About 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-methylphenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-cyanobenzoyl)-8-oxo-5-(1-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-[[4-(2-oxopropoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-methylphenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-cyanobenzoyl)-8-oxo-5-(1-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-[[4-(2-oxopropoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 163474815) has the molecular formula C190H157Br5Cl5F2N35O20 and a molecular weight of 3865.35 g/mol. Its IUPAC name is 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-methylphenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-cyanobenzoyl)-8-oxo-5-(1-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-[[4-(2-oxopropoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-methylphenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-cyanobenzoyl)-8-oxo-5-(1-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-[[4-(2-oxopropoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
PubChem CID163474815
Molecular FormulaC190H157Br5Cl5F2N35O20
Molecular Weight3865.35 g/mol
Exact Mass3855.67
IUPAC Name4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-methylphenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-cyanobenzoyl)-8-oxo-5-(1-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-[[4-(2-oxopropoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(C(C)c5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C#N)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(F)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)cn2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(NCc5ccc(C)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(NCc5ccc(OCC(C)=O)cc5)c24)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Nc5ccc(F)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C34H30Cl2N6O5.C33H27BrN6O3.C32H28BrClN6O3.C31H24BrClFN5O3.C30H23BrClFN6O3.C30H25BrN6O3/c1-20(43)19-47-25-10-3-21(4-11-25)16-38-29-17-39-42-30-18-40(33(45)23-7-12-27(35)28(36)15-23)14-13-26(30)34(46)41(32(29)42)24-8-5-22(6-9-24)31(44)37-2;1-20(21-6-4-3-5-7-21)27-18-37-40-29-19-38(32(42)23-10-13-28(34)24(16-23)17-35)15-14-26(29)33(43)39(31(27)40)25-11-8-22(9-12-25)30(41)36-2;1-19-3-5-20(6-4-19)16-36-27-17-37-40-28-18-38(31(42)22-9-12-25(33)26(34)15-22)14-13-24(28)32(43)39(30(27)40)23-10-7-21(8-11-23)29(41)35-2;1-35-28(40)19-4-9-23(10-5-19)38-29-21(14-18-2-7-22(34)8-3-18)16-36-39(29)27-17-37(13-12-24(27)31(38)42)30(41)20-6-11-25(32)26(33)15-20;1-34-27(40)17-2-9-21(10-3-17)38-28-25(36-20-7-5-19(33)6-8-20)15-35-39(28)26-16-37(13-12-22(26)30(38)42)29(41)18-4-11-23(31)24(32)14-18;1-32-27(38)20-7-10-23(11-8-20)36-28-21(15-19-5-3-2-4-6-19)16-34-37(28)26-18-35(14-13-24(26)29(36)39)30(40)25-12-9-22(31)17-33-25/h3-12,15,17,38H,13-14,16,18-19H2,1-2H3,(H,37,44);3-13,16,18,20H,14-15,19H2,1-2H3,(H,36,41);3-12,15,17,36H,13-14,16,18H2,1-2H3,(H,35,41);2-11,15-16H,12-14,17H2,1H3,(H,35,40);2-11,14-15,36H,12-13,16H2,1H3,(H,34,40);2-12,16-17H,13-15,18H2,1H3,(H,32,38)
InChIKeyBZOOZWMACXUPSI-UHFFFAOYSA-N
XLogP29.46
TPSA631.33 Ų
H-Bond Donors9
H-Bond Acceptors43
Rotatable Bonds35
Heavy Atoms257
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003865.35
LogP ≤ 529.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1043

Analyze 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-methylphenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-cyanobenzoyl)-8-oxo-5-(1-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-[[4-(2-oxopropoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-methylphenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-cyanobenzoyl)-8-oxo-5-(1-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-[[4-(2-oxopropoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The IUPAC name of 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-methylphenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-cyanobenzoyl)-8-oxo-5-(1-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-[[4-(2-oxopropoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 163474815) is 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-methylphenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-cyanobenzoyl)-8-oxo-5-(1-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-[[4-(2-oxopropoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-methylphenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-cyanobenzoyl)-8-oxo-5-(1-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-[[4-(2-oxopropoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The canonical SMILES for 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-methylphenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-cyanobenzoyl)-8-oxo-5-(1-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-[[4-(2-oxopropoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(C(C)c5ccccc5)c24)CN(C(=O)c2ccc(Br)c(C#N)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(F)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccccc5)c24)CN(C(=O)c2ccc(Br)cn2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(NCc5ccc(C)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(NCc5ccc(OCC(C)=O)cc5)c24)CN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)cc1.CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Nc5ccc(F)cc5)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.
What is the InChIKey of 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-methylphenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-cyanobenzoyl)-8-oxo-5-(1-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-[[4-(2-oxopropoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The InChIKey is BZOOZWMACXUPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N6O5.C33H27BrN6O3.C32H28BrClN6O3.C31H24BrClFN5O3.C30H23BrClFN6O3.C30H25BrN6O3/c1-20(43)19-47-25-10-3-21(4-11-25)16-38-29-17-39-42-30-18-40(33(45)23-7-12-27(35)28(36)15-23)14-13-26(30)34(46)41(32(29)42)24-8-5-22(6-9-24)31(44)37-2;1-20(21-6-4-3-5-7-21)27-18-37-40-29-19-38(32(42)23-10-13-28(34)24(16-23)17-35)15-14-26(29)33(43)39(31(27)40)25-11-8-22(9-12-25)30(41)36-2;1-19-3-5-20(6-4-19)16-36-27-17-37-40-28-18-38(31(42)22-9-12-25(33)26(34)15-22)14-13-24(28)32(43)39(30(27)40)23-10-7-21(8-11-23)29(41)35-2;1-35-28(40)19-4-9-23(10-5-19)38-29-21(14-18-2-7-22(34)8-3-18)16-36-39(29)27-17-37(13-12-24(27)31(38)42)30(41)20-6-11-25(32)26(33)15-20;1-34-27(40)17-2-9-21(10-3-17)38-28-25(36-20-7-5-19(33)6-8-20)15-35-39(28)26-16-37(13-12-22(26)30(38)42)29(41)18-4-11-23(31)24(32)14-18;1-32-27(38)20-7-10-23(11-8-20)36-28-21(15-19-5-3-2-4-6-19)16-34-37(28)26-18-35(14-13-24(26)29(36)39)30(40)25-12-9-22(31)17-33-25/h3-12,15,17,38H,13-14,16,18-19H2,1-2H3,(H,37,44);3-13,16,18,20H,14-15,19H2,1-2H3,(H,36,41);3-12,15,17,36H,13-14,16,18H2,1-2H3,(H,35,41);2-11,15-16H,12-14,17H2,1H3,(H,35,40);2-11,14-15,36H,12-13,16H2,1H3,(H,34,40);2-12,16-17H,13-15,18H2,1H3,(H,32,38).
What are the key properties of 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-methylphenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-cyanobenzoyl)-8-oxo-5-(1-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-[[4-(2-oxopropoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-methylphenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-cyanobenzoyl)-8-oxo-5-(1-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-[[4-(2-oxopropoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide has a molecular weight of 3865.35 g/mol, XLogP of 29.46, 35 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzyl-12-(5-bromopyridine-2-carbonyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-methylphenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(4-bromo-3-cyanobenzoyl)-8-oxo-5-(1-phenylethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[12-(3,4-dichlorobenzoyl)-8-oxo-5-[[4-(2-oxopropoxy)phenyl]methylamino]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is sourced from PubChem (CID 163474815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).