[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

C207H259BrCl3F15N36O29 — CID 158211195

About [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 158211195) has the molecular formula C207H259BrCl3F15N36O29 and a molecular weight of 4186.80 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• PubChem CID: 158211195
• Molecular Formula: C207H259BrCl3F15N36O29
• Molecular Weight: 4186.80 g/mol
• Exact Mass: 4181.79
• IUPAC Name: [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• SMILES: CCc1cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCN(C)CC3)CC2)cc(Cl)c1N.CCc1cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc(Cl)c1N.CCc1cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCN(C3CN4CCC3CC4)CC2)cc(Cl)c1N.CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(Br)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1.CN1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C(F)(F)F)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1.Nc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCN(C3CN4CCC3CC4)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C36H49ClN6O4.C35H45ClN6O5.C35H40F6N6O5.C34H45ClN6O5.C34H40F6N6O5.C33H40BrF3N6O5/c1-3-26-21-25(22-29(37)33(26)38)23-31(34(45)42-15-9-27(10-16-42)41-14-6-13-40(2)19-20-41)47-35(46)43-17-11-36(12-18-43)24-32(44)39-30-8-5-4-7-28(30)36;1-2-24-19-23(20-27(36)31(24)37)21-30(32(43)41-17-15-40(16-18-41)29-22-39-11-7-25(29)8-12-39)46-34(45)42-13-9-35(10-14-42)26-5-3-4-6-28(26)38-33(44)47-35;36-34(37,38)24-17-21(18-25(29(24)42)35(39,40)41)19-28(30(48)46-15-13-45(14-16-46)27-20-44-9-5-22(27)6-10-44)51-32(50)47-11-7-33(8-12-47)23-3-1-2-4-26(23)43-31(49)52-33;1-3-24-20-23(21-27(35)30(24)36)22-29(31(42)40-12-8-25(9-13-40)39-18-16-38(2)17-19-39)45-33(44)41-14-10-34(11-15-41)26-6-4-5-7-28(26)37-32(43)46-34;1-43-14-16-44(17-15-43)22-6-10-45(11-7-22)29(47)27(20-21-18-24(33(35,36)37)28(41)25(19-21)34(38,39)40)50-31(49)46-12-8-32(9-13-46)23-4-2-3-5-26(23)42-30(48)51-32;1-40-10-6-22(7-11-40)41-14-16-42(17-15-41)29(44)27(20-21-18-24(33(35,36)37)28(38)25(34)19-21)47-31(46)43-12-8-32(9-13-43)23-4-2-3-5-26(23)39-30(45)48-32/h4-5,7-8,21-22,27,31H,3,6,9-20,23-24,38H2,1-2H3,(H,39,44);3-6,19-20,25,29-30H,2,7-18,21-22,37H2,1H3,(H,38,44);1-4,17-18,22,27-28H,5-16,19-20,42H2,(H,43,49);4-7,20-21,25,29H,3,8-19,22,36H2,1-2H3,(H,37,43);2-5,18-19,22,27H,6-17,20,41H2,1H3,(H,42,48);2-5,18-19,22,27H,6-17,20,38H2,1H3,(H,39,45)/t31-;29?,30-;27?,28-;29-;2*27-/m111111/s1
• InChIKey: GCCGCJQZLFEDGO-FSBQKNLNSA-N
• XLogP: 28.37
• TPSA: 714.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 47
• Rotatable Bonds: 33
• Heavy Atoms: 291
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4186.80
LogP ≤ 5	28.37
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	47

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 158211195) is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The canonical SMILES for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is CCc1cc(C[C@@H](OC(=O)N2CCC3(CC2)CC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCN(C)CC3)CC2)cc(Cl)c1N.CCc1cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCN(C)CC3)CC2)cc(Cl)c1N.CCc1cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCN(C3CN4CCC3CC4)CC2)cc(Cl)c1N.CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(Br)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1.CN1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C(F)(F)F)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1.Nc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCN(C3CN4CCC3CC4)CC2)cc1C(F)(F)F.

What is the InChIKey of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The InChIKey is GCCGCJQZLFEDGO-FSBQKNLNSA-N. The full InChI is InChI=1S/C36H49ClN6O4.C35H45ClN6O5.C35H40F6N6O5.C34H45ClN6O5.C34H40F6N6O5.C33H40BrF3N6O5/c1-3-26-21-25(22-29(37)33(26)38)23-31(34(45)42-15-9-27(10-16-42)41-14-6-13-40(2)19-20-41)47-35(46)43-17-11-36(12-18-43)24-32(44)39-30-8-5-4-7-28(30)36;1-2-24-19-23(20-27(36)31(24)37)21-30(32(43)41-17-15-40(16-18-41)29-22-39-11-7-25(29)8-12-39)46-34(45)42-13-9-35(10-14-42)26-5-3-4-6-28(26)38-33(44)47-35;36-34(37,38)24-17-21(18-25(29(24)42)35(39,40)41)19-28(30(48)46-15-13-45(14-16-46)27-20-44-9-5-22(27)6-10-44)51-32(50)47-11-7-33(8-12-47)23-3-1-2-4-26(23)43-31(49)52-33;1-3-24-20-23(21-27(35)30(24)36)22-29(31(42)40-12-8-25(9-13-40)39-18-16-38(2)17-19-39)45-33(44)41-14-10-34(11-15-41)26-6-4-5-7-28(26)37-32(43)46-34;1-43-14-16-44(17-15-43)22-6-10-45(11-7-22)29(47)27(20-21-18-24(33(35,36)37)28(41)25(19-21)34(38,39)40)50-31(49)46-12-8-32(9-13-46)23-4-2-3-5-26(23)42-30(48)51-32;1-40-10-6-22(7-11-40)41-14-16-42(17-15-41)29(44)27(20-21-18-24(33(35,36)37)28(38)25(34)19-21)47-31(46)43-12-8-32(9-13-43)23-4-2-3-5-26(23)39-30(45)48-32/h4-5,7-8,21-22,27,31H,3,6,9-20,23-24,38H2,1-2H3,(H,39,44);3-6,19-20,25,29-30H,2,7-18,21-22,37H2,1H3,(H,38,44);1-4,17-18,22,27-28H,5-16,19-20,42H2,(H,43,49);4-7,20-21,25,29H,3,8-19,22,36H2,1-2H3,(H,37,43);2-5,18-19,22,27H,6-17,20,41H2,1H3,(H,42,48);2-5,18-19,22,27H,6-17,20,38H2,1H3,(H,39,45)/t31-;29?,30-;27?,28-;29-;2*27-/m111111/s1.

What are the key properties of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 4186.80 g/mol, XLogP of 28.37, 33 rotatable bonds, 12 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 158211195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).