14-bromo-5-cyclobutyl-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutylpiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-4,11-dimethyl-5-[1-(oxetan-3-yl)piperidin-3-yl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

C113H155BrCl5F3N40O8 — CID 160533156

IUPAC14-bromo-5-cyclobutyl-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutylpiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-4,11-dimethyl-5-[1-(oxetan-3-yl)piperidin-3-yl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCOCCN1CCC(n2nc3c(c2C)Nc2ncc(Cl)c(n2)NCCCO3)C(F)C1.Cc1c2c(nn1C1CCC1)OCCCNc1nc(ncc1Br)N2.Cc1c2c(nn1C1CCCCC1)OCC(F)C(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCCN(C3COC3)C1)OCCC(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCN(C3CCC3)CC1)OCCC(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCN(C3CCC3)CC1F)OCCCNc1nc(ncc1Cl)N2
InChIInChI=1S/C21H30ClN7O.C20H27ClFN7O.C20H28ClN7O2.C19H27ClFN7O2.C18H24ClFN6O.C15H19BrN6O/c1-13-8-11-30-20-18(25-21-23-12-17(22)19(24-13)26-21)14(2)29(27-20)16-6-9-28(10-7-16)15-4-3-5-15;1-12-17-19(30-9-3-7-23-18-14(21)10-24-20(25-17)26-18)27-29(12)16-6-8-28(11-15(16)22)13-4-2-5-13;1-12-5-7-30-19-17(24-20-22-8-16(21)18(23-12)25-20)13(2)28(26-19)14-4-3-6-27(9-14)15-10-29-11-15;1-12-16-18(26-28(12)15-4-6-27(7-9-29-2)11-14(15)21)30-8-3-5-22-17-13(20)10-23-19(24-16)25-17;1-10-14(20)9-27-17-15(23-18-21-8-13(19)16(22-10)24-18)11(2)26(25-17)12-6-4-3-5-7-12;1-9-12-14(21-22(9)10-4-2-5-10)23-7-3-6-17-13-11(16)8-18-15(19-12)20-13/h12-13,15-16H,3-11H2,1-2H3,(H2,23,24,25,26);10,13,15-16H,2-9,11H2,1H3,(H2,23,24,25,26);8,12,14-15H,3-7,9-11H2,1-2H3,(H2,22,23,24,25);10,14-15H,3-9,11H2,1-2H3,(H2,22,23,24,25);8,10,12,14H,3-7,9H2,1-2H3,(H2,21,22,23,24);8,10H,2-7H2,1H3,(H2,17,18,19,20)
InChIKeyQVUVPBJWGFUJJK-UHFFFAOYSA-N
MW2515.92 g/mol
LogP21.48
Rot. Bonds12

About 14-bromo-5-cyclobutyl-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutylpiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-4,11-dimethyl-5-[1-(oxetan-3-yl)piperidin-3-yl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

14-bromo-5-cyclobutyl-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutylpiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-4,11-dimethyl-5-[1-(oxetan-3-yl)piperidin-3-yl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (PubChem CID 160533156) has the molecular formula C113H155BrCl5F3N40O8 and a molecular weight of 2515.92 g/mol. Its IUPAC name is 14-bromo-5-cyclobutyl-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutylpiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-4,11-dimethyl-5-[1-(oxetan-3-yl)piperidin-3-yl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.

Molecular Properties

Compound Name14-bromo-5-cyclobutyl-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutylpiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-4,11-dimethyl-5-[1-(oxetan-3-yl)piperidin-3-yl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
PubChem CID160533156
Molecular FormulaC113H155BrCl5F3N40O8
Molecular Weight2515.92 g/mol
Exact Mass2511.05
IUPAC Name14-bromo-5-cyclobutyl-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutylpiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-4,11-dimethyl-5-[1-(oxetan-3-yl)piperidin-3-yl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCOCCN1CCC(n2nc3c(c2C)Nc2ncc(Cl)c(n2)NCCCO3)C(F)C1.Cc1c2c(nn1C1CCC1)OCCCNc1nc(ncc1Br)N2.Cc1c2c(nn1C1CCCCC1)OCC(F)C(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCCN(C3COC3)C1)OCCC(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCN(C3CCC3)CC1)OCCC(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCN(C3CCC3)CC1F)OCCCNc1nc(ncc1Cl)N2
InChIInChI=1S/C21H30ClN7O.C20H27ClFN7O.C20H28ClN7O2.C19H27ClFN7O2.C18H24ClFN6O.C15H19BrN6O/c1-13-8-11-30-20-18(25-21-23-12-17(22)19(24-13)26-21)14(2)29(27-20)16-6-9-28(10-7-16)15-4-3-5-15;1-12-17-19(30-9-3-7-23-18-14(21)10-24-20(25-17)26-18)27-29(12)16-6-8-28(11-15(16)22)13-4-2-5-13;1-12-5-7-30-19-17(24-20-22-8-16(21)18(23-12)25-20)13(2)28(26-19)14-4-3-6-27(9-14)15-10-29-11-15;1-12-16-18(26-28(12)15-4-6-27(7-9-29-2)11-14(15)21)30-8-3-5-22-17-13(20)10-23-19(24-16)25-17;1-10-14(20)9-27-17-15(23-18-21-8-13(19)16(22-10)24-18)11(2)26(25-17)12-6-4-3-5-7-12;1-9-12-14(21-22(9)10-4-2-5-10)23-7-3-6-17-13-11(16)8-18-15(19-12)20-13/h12-13,15-16H,3-11H2,1-2H3,(H2,23,24,25,26);10,13,15-16H,2-9,11H2,1H3,(H2,23,24,25,26);8,12,14-15H,3-7,9-11H2,1-2H3,(H2,22,23,24,25);10,14-15H,3-9,11H2,1-2H3,(H2,22,23,24,25);8,10,12,14H,3-7,9H2,1-2H3,(H2,21,22,23,24);8,10H,2-7H2,1H3,(H2,17,18,19,20)
InChIKeyQVUVPBJWGFUJJK-UHFFFAOYSA-N
XLogP21.48
TPSA492.76 Ų
H-Bond Donors12
H-Bond Acceptors48
Rotatable Bonds12
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002515.92
LogP ≤ 521.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1048

Analyze 14-bromo-5-cyclobutyl-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutylpiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-4,11-dimethyl-5-[1-(oxetan-3-yl)piperidin-3-yl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-bromo-5-cyclobutyl-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutylpiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-4,11-dimethyl-5-[1-(oxetan-3-yl)piperidin-3-yl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The IUPAC name of 14-bromo-5-cyclobutyl-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutylpiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-4,11-dimethyl-5-[1-(oxetan-3-yl)piperidin-3-yl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (CID 160533156) is 14-bromo-5-cyclobutyl-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutylpiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-4,11-dimethyl-5-[1-(oxetan-3-yl)piperidin-3-yl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.
What is the SMILES notation for 14-bromo-5-cyclobutyl-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutylpiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-4,11-dimethyl-5-[1-(oxetan-3-yl)piperidin-3-yl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The canonical SMILES for 14-bromo-5-cyclobutyl-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutylpiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-4,11-dimethyl-5-[1-(oxetan-3-yl)piperidin-3-yl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is COCCN1CCC(n2nc3c(c2C)Nc2ncc(Cl)c(n2)NCCCO3)C(F)C1.Cc1c2c(nn1C1CCC1)OCCCNc1nc(ncc1Br)N2.Cc1c2c(nn1C1CCCCC1)OCC(F)C(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCCN(C3COC3)C1)OCCC(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCN(C3CCC3)CC1)OCCC(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCN(C3CCC3)CC1F)OCCCNc1nc(ncc1Cl)N2.
What is the InChIKey of 14-bromo-5-cyclobutyl-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutylpiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-4,11-dimethyl-5-[1-(oxetan-3-yl)piperidin-3-yl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The InChIKey is QVUVPBJWGFUJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN7O.C20H27ClFN7O.C20H28ClN7O2.C19H27ClFN7O2.C18H24ClFN6O.C15H19BrN6O/c1-13-8-11-30-20-18(25-21-23-12-17(22)19(24-13)26-21)14(2)29(27-20)16-6-9-28(10-7-16)15-4-3-5-15;1-12-17-19(30-9-3-7-23-18-14(21)10-24-20(25-17)26-18)27-29(12)16-6-8-28(11-15(16)22)13-4-2-5-13;1-12-5-7-30-19-17(24-20-22-8-16(21)18(23-12)25-20)13(2)28(26-19)14-4-3-6-27(9-14)15-10-29-11-15;1-12-16-18(26-28(12)15-4-6-27(7-9-29-2)11-14(15)21)30-8-3-5-22-17-13(20)10-23-19(24-16)25-17;1-10-14(20)9-27-17-15(23-18-21-8-13(19)16(22-10)24-18)11(2)26(25-17)12-6-4-3-5-7-12;1-9-12-14(21-22(9)10-4-2-5-10)23-7-3-6-17-13-11(16)8-18-15(19-12)20-13/h12-13,15-16H,3-11H2,1-2H3,(H2,23,24,25,26);10,13,15-16H,2-9,11H2,1H3,(H2,23,24,25,26);8,12,14-15H,3-7,9-11H2,1-2H3,(H2,22,23,24,25);10,14-15H,3-9,11H2,1-2H3,(H2,22,23,24,25);8,10,12,14H,3-7,9H2,1-2H3,(H2,21,22,23,24);8,10H,2-7H2,1H3,(H2,17,18,19,20).
What are the key properties of 14-bromo-5-cyclobutyl-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutylpiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-4,11-dimethyl-5-[1-(oxetan-3-yl)piperidin-3-yl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
14-bromo-5-cyclobutyl-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutylpiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-4,11-dimethyl-5-[1-(oxetan-3-yl)piperidin-3-yl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene has a molecular weight of 2515.92 g/mol, XLogP of 21.48, 12 rotatable bonds, 12 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-5-cyclobutyl-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3-fluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutylpiperidin-4-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-4,11-dimethyl-5-[1-(oxetan-3-yl)piperidin-3-yl]-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-[3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is sourced from PubChem (CID 160533156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).