3-bromo-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]-N-propan-2-ylbenzamide;3-chloro-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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide

C152H169BrClFN36O13 — CID 159491525

IUPAC3-bromo-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]-N-propan-2-ylbenzamide;3-chloro-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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Br)c1.CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Cl)c1.CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(F)c1.CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)cc1.COc1cc(C(=O)NC(C)C)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.Cc1cc(C(=O)NC(C)C)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1
InChIInChI=1S/C26H30N6O3.C26H30N6O2.C25H27BrN6O2.C25H27ClN6O2.C25H27FN6O2.C25H28N6O2/c1-17(2)28-25(33)19-6-7-21(23(14-19)35-3)31-11-9-30(10-12-31)16-18-13-20-24(27-15-18)22-5-4-8-32(22)26(34)29-20;1-17(2)28-25(33)20-6-7-22(18(3)13-20)31-11-9-30(10-12-31)16-19-14-21-24(27-15-19)23-5-4-8-32(23)26(34)29-21;3*1-16(2)28-24(33)18-5-6-21(19(26)13-18)31-10-8-30(9-11-31)15-17-12-20-23(27-14-17)22-4-3-7-32(22)25(34)29-20;1-17(2)27-24(32)19-5-7-20(8-6-19)30-12-10-29(11-13-30)16-18-14-21-23(26-15-18)22-4-3-9-31(22)25(33)28-21/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,28,33)(H,29,34);4-8,13-15,17H,9-12,16H2,1-3H3,(H,28,33)(H,29,34);3*3-7,12-14,16H,8-11,15H2,1-2H3,(H,28,33)(H,29,34);3-9,14-15,17H,10-13,16H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyLYGCXKAFRXEIKG-UHFFFAOYSA-N
MW2842.62 g/mol
LogP17.69
Rot. Bonds31

About 3-bromo-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]-N-propan-2-ylbenzamide;3-chloro-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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide

3-bromo-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]-N-propan-2-ylbenzamide;3-chloro-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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide (PubChem CID 159491525) has the molecular formula C152H169BrClFN36O13 and a molecular weight of 2842.62 g/mol. Its IUPAC name is 3-bromo-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]-N-propan-2-ylbenzamide;3-chloro-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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-bromo-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]-N-propan-2-ylbenzamide;3-chloro-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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide
PubChem CID159491525
Molecular FormulaC152H169BrClFN36O13
Molecular Weight2842.62 g/mol
Exact Mass2839.25
IUPAC Name3-bromo-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]-N-propan-2-ylbenzamide;3-chloro-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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Br)c1.CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Cl)c1.CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(F)c1.CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)cc1.COc1cc(C(=O)NC(C)C)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.Cc1cc(C(=O)NC(C)C)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1
InChIInChI=1S/C26H30N6O3.C26H30N6O2.C25H27BrN6O2.C25H27ClN6O2.C25H27FN6O2.C25H28N6O2/c1-17(2)28-25(33)19-6-7-21(23(14-19)35-3)31-11-9-30(10-12-31)16-18-13-20-24(27-15-18)22-5-4-8-32(22)26(34)29-20;1-17(2)28-25(33)20-6-7-22(18(3)13-20)31-11-9-30(10-12-31)16-19-14-21-24(27-15-19)23-5-4-8-32(23)26(34)29-21;3*1-16(2)28-24(33)18-5-6-21(19(26)13-18)31-10-8-30(9-11-31)15-17-12-20-23(27-14-17)22-4-3-7-32(22)25(34)29-20;1-17(2)27-24(32)19-5-7-20(8-6-19)30-12-10-29(11-13-30)16-18-14-21-23(26-15-18)22-4-3-9-31(22)25(33)28-21/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,28,33)(H,29,34);4-8,13-15,17H,9-12,16H2,1-3H3,(H,28,33)(H,29,34);3*3-7,12-14,16H,8-11,15H2,1-2H3,(H,28,33)(H,29,34);3-9,14-15,17H,10-13,16H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyLYGCXKAFRXEIKG-UHFFFAOYSA-N
XLogP17.69
TPSA523.67 Ų
H-Bond Donors12
H-Bond Acceptors37
Rotatable Bonds31
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002842.62
LogP ≤ 517.69
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1037

Analyze 3-bromo-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]-N-propan-2-ylbenzamide;3-chloro-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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-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]-N-propan-2-ylbenzamide;3-chloro-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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide?
The IUPAC name of 3-bromo-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]-N-propan-2-ylbenzamide;3-chloro-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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide (CID 159491525) is 3-bromo-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]-N-propan-2-ylbenzamide;3-chloro-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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-bromo-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]-N-propan-2-ylbenzamide;3-chloro-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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-bromo-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]-N-propan-2-ylbenzamide;3-chloro-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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Br)c1.CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(Cl)c1.CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)c(F)c1.CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)n3cccc43)CC2)cc1.COc1cc(C(=O)NC(C)C)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.Cc1cc(C(=O)NC(C)C)ccc1N1CCN(Cc2cnc3c(c2)[nH]c(=O)n2cccc32)CC1.
What is the InChIKey of 3-bromo-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]-N-propan-2-ylbenzamide;3-chloro-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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide?
The InChIKey is LYGCXKAFRXEIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3.C26H30N6O2.C25H27BrN6O2.C25H27ClN6O2.C25H27FN6O2.C25H28N6O2/c1-17(2)28-25(33)19-6-7-21(23(14-19)35-3)31-11-9-30(10-12-31)16-18-13-20-24(27-15-18)22-5-4-8-32(22)26(34)29-20;1-17(2)28-25(33)20-6-7-22(18(3)13-20)31-11-9-30(10-12-31)16-19-14-21-24(27-15-19)23-5-4-8-32(23)26(34)29-21;3*1-16(2)28-24(33)18-5-6-21(19(26)13-18)31-10-8-30(9-11-31)15-17-12-20-23(27-14-17)22-4-3-7-32(22)25(34)29-20;1-17(2)27-24(32)19-5-7-20(8-6-19)30-12-10-29(11-13-30)16-18-14-21-23(26-15-18)22-4-3-9-31(22)25(33)28-21/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,28,33)(H,29,34);4-8,13-15,17H,9-12,16H2,1-3H3,(H,28,33)(H,29,34);3*3-7,12-14,16H,8-11,15H2,1-2H3,(H,28,33)(H,29,34);3-9,14-15,17H,10-13,16H2,1-2H3,(H,27,32)(H,28,33).
What are the key properties of 3-bromo-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]-N-propan-2-ylbenzamide;3-chloro-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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide?
3-bromo-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]-N-propan-2-ylbenzamide;3-chloro-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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide has a molecular weight of 2842.62 g/mol, XLogP of 17.69, 31 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-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]-N-propan-2-ylbenzamide;3-chloro-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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide;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]-N-propan-2-ylbenzamide is sourced from PubChem (CID 159491525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).