3-bromo-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-fluoro-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methoxy-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide

C152H159BrClFN36O13S — CID 160580277

IUPAC3-bromo-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-fluoro-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methoxy-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide
SMILESCCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(SC)c1.COc1cc(C(=O)NC2CC2)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.Cc1cc(C(=O)NC2CC2)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.O=C(NC1CC1)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Br)c1.O=C(NC1CC1)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Cl)c1.O=C(NC1CC1)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(F)c1
InChIInChI=1S/C26H28N6O3.C26H28N6O2.C25H25BrN6O2.C25H25ClN6O2.C25H25FN6O2.C25H28N6O2S/c1-35-23-14-18(25(33)28-19-5-6-19)4-7-21(23)31-11-9-30(10-12-31)16-17-13-20-24(27-15-17)22-3-2-8-32(22)26(34)29-20;1-17-13-19(25(33)28-20-5-6-20)4-7-22(17)31-11-9-30(10-12-31)16-18-14-21-24(27-15-18)23-3-2-8-32(23)26(34)29-21;3*26-19-13-17(24(33)28-18-4-5-18)3-6-21(19)31-10-8-30(9-11-31)15-16-12-20-23(27-14-16)22-2-1-7-32(22)25(34)29-20;1-3-26-24(32)18-6-7-20(22(14-18)34-2)30-11-9-29(10-12-30)16-17-13-19-23(27-15-17)21-5-4-8-31(21)25(33)28-19/h2-4,7-8,13-15,19H,5-6,9-12,16H2,1H3,(H,28,33)(H,29,34);2-4,7-8,13-15,20H,5-6,9-12,16H2,1H3,(H,28,33)(H,29,34);3*1-3,6-7,12-14,18H,4-5,8-11,15H2,(H,28,33)(H,29,34);4-8,13-15H,3,9-12,16H2,1-2H3,(H,26,32)(H,28,33)
InChIKeyRBROKNKNJCJLIF-UHFFFAOYSA-N
MW2864.60 g/mol
LogP16.79
Rot. Bonds32

About 3-bromo-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-fluoro-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methoxy-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide

3-bromo-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-fluoro-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methoxy-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide (PubChem CID 160580277) has the molecular formula C152H159BrClFN36O13S and a molecular weight of 2864.60 g/mol. Its IUPAC name is 3-bromo-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-fluoro-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methoxy-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-fluoro-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methoxy-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide
PubChem CID160580277
Molecular FormulaC152H159BrClFN36O13S
Molecular Weight2864.60 g/mol
Exact Mass2861.15
IUPAC Name3-bromo-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-fluoro-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methoxy-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide
SMILESCCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(SC)c1.COc1cc(C(=O)NC2CC2)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.Cc1cc(C(=O)NC2CC2)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.O=C(NC1CC1)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Br)c1.O=C(NC1CC1)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Cl)c1.O=C(NC1CC1)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(F)c1
InChIInChI=1S/C26H28N6O3.C26H28N6O2.C25H25BrN6O2.C25H25ClN6O2.C25H25FN6O2.C25H28N6O2S/c1-35-23-14-18(25(33)28-19-5-6-19)4-7-21(23)31-11-9-30(10-12-31)16-17-13-20-24(27-15-17)22-3-2-8-32(22)26(34)29-20;1-17-13-19(25(33)28-20-5-6-20)4-7-22(17)31-11-9-30(10-12-31)16-18-14-21-24(27-15-18)23-3-2-8-32(23)26(34)29-21;3*26-19-13-17(24(33)28-18-4-5-18)3-6-21(19)31-10-8-30(9-11-31)15-16-12-20-23(27-14-16)22-2-1-7-32(22)25(34)29-20;1-3-26-24(32)18-6-7-20(22(14-18)34-2)30-11-9-29(10-12-30)16-17-13-19-23(27-15-17)21-5-4-8-31(21)25(33)28-19/h2-4,7-8,13-15,19H,5-6,9-12,16H2,1H3,(H,28,33)(H,29,34);2-4,7-8,13-15,20H,5-6,9-12,16H2,1H3,(H,28,33)(H,29,34);3*1-3,6-7,12-14,18H,4-5,8-11,15H2,(H,28,33)(H,29,34);4-8,13-15H,3,9-12,16H2,1-2H3,(H,26,32)(H,28,33)
InChIKeyRBROKNKNJCJLIF-UHFFFAOYSA-N
XLogP16.79
TPSA523.67 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds32
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002864.60
LogP ≤ 516.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

Analyze 3-bromo-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-fluoro-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methoxy-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-fluoro-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methoxy-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide?
The IUPAC name of 3-bromo-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-fluoro-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methoxy-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide (CID 160580277) is 3-bromo-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-fluoro-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methoxy-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 3-bromo-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-fluoro-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methoxy-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide?
The canonical SMILES for 3-bromo-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-fluoro-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methoxy-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide is CCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(SC)c1.COc1cc(C(=O)NC2CC2)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.Cc1cc(C(=O)NC2CC2)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.O=C(NC1CC1)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Br)c1.O=C(NC1CC1)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Cl)c1.O=C(NC1CC1)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(F)c1.
What is the InChIKey of 3-bromo-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-fluoro-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methoxy-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide?
The InChIKey is RBROKNKNJCJLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3.C26H28N6O2.C25H25BrN6O2.C25H25ClN6O2.C25H25FN6O2.C25H28N6O2S/c1-35-23-14-18(25(33)28-19-5-6-19)4-7-21(23)31-11-9-30(10-12-31)16-17-13-20-24(27-15-17)22-3-2-8-32(22)26(34)29-20;1-17-13-19(25(33)28-20-5-6-20)4-7-22(17)31-11-9-30(10-12-31)16-18-14-21-24(27-15-18)23-3-2-8-32(23)26(34)29-21;3*26-19-13-17(24(33)28-18-4-5-18)3-6-21(19)31-10-8-30(9-11-31)15-16-12-20-23(27-14-16)22-2-1-7-32(22)25(34)29-20;1-3-26-24(32)18-6-7-20(22(14-18)34-2)30-11-9-29(10-12-30)16-17-13-19-23(27-15-17)21-5-4-8-31(21)25(33)28-19/h2-4,7-8,13-15,19H,5-6,9-12,16H2,1H3,(H,28,33)(H,29,34);2-4,7-8,13-15,20H,5-6,9-12,16H2,1H3,(H,28,33)(H,29,34);3*1-3,6-7,12-14,18H,4-5,8-11,15H2,(H,28,33)(H,29,34);4-8,13-15H,3,9-12,16H2,1-2H3,(H,26,32)(H,28,33).
What are the key properties of 3-bromo-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-fluoro-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methoxy-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide?
3-bromo-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-fluoro-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methoxy-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide has a molecular weight of 2864.60 g/mol, XLogP of 16.79, 32 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;3-chloro-N-cyclopropyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-fluoro-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methoxy-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-cyclopropyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methylsulfanyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 160580277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).