5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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-cyclobutyl-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-11-(fluoromethyl)-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-cyclopentyl-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-methyl-5-(3-piperidin-1-ylcyclobutyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

C118H162Cl6FN39O6 — CID 158656130

IUPAC5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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-cyclobutyl-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-11-(fluoromethyl)-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-cyclopentyl-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-methyl-5-(3-piperidin-1-ylcyclobutyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCc1c2c(nn1C1CC(N3CCCCC3)C1)OCCCNc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCC(N3CC4CCC3C4)CC1)OCCC(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCC(N3CC4CCC3C4)CC1)OCCCNc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCC1)OCCC(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCCC1)OCCC(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCCCC1)OCCC(CF)Nc1nc(ncc1Cl)N2
InChIInChI=1S/C24H34ClN7O.C23H32ClN7O.C20H28ClN7O.C18H24ClFN6O.C17H23ClN6O.C16H21ClN6O/c1-14-9-10-33-23-21(28-24-26-12-20(25)22(27-14)29-24)15(2)32(30-23)18-7-5-17(6-8-18)31-13-16-3-4-19(31)11-16;1-14-20-22(32-10-2-9-25-21-19(24)12-26-23(27-20)28-21)29-31(14)17-7-5-16(6-8-17)30-13-15-3-4-18(30)11-15;1-13-17-19(26-28(13)15-10-14(11-15)27-7-3-2-4-8-27)29-9-5-6-22-18-16(21)12-23-20(24-17)25-18;1-11-15-17(25-26(11)13-5-3-2-4-6-13)27-8-7-12(9-20)22-16-14(19)10-21-18(23-15)24-16;1-10-7-8-25-16-14(11(2)24(23-16)12-5-3-4-6-12)21-17-19-9-13(18)15(20-10)22-17;1-9-6-7-24-15-13(10(2)23(22-15)11-4-3-5-11)20-16-18-8-12(17)14(19-9)21-16/h12,14,16-19H,3-11,13H2,1-2H3,(H2,26,27,28,29);12,15-18H,2-11,13H2,1H3,(H2,25,26,27,28);12,14-15H,2-11H2,1H3,(H2,22,23,24,25);10,12-13H,2-9H2,1H3,(H2,21,22,23,24);9-10,12H,3-8H2,1-2H3,(H2,19,20,21,22);8-9,11H,3-7H2,1-2H3,(H2,18,19,20,21)
InChIKeyICDVEWBIWBZKAN-UHFFFAOYSA-N
MW2454.58 g/mol
LogP25.41
Rot. Bonds10

About 5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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-cyclobutyl-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-11-(fluoromethyl)-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-cyclopentyl-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-methyl-5-(3-piperidin-1-ylcyclobutyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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-cyclobutyl-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-11-(fluoromethyl)-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-cyclopentyl-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-methyl-5-(3-piperidin-1-ylcyclobutyl)-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 158656130) has the molecular formula C118H162Cl6FN39O6 and a molecular weight of 2454.58 g/mol. Its IUPAC name is 5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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-cyclobutyl-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-11-(fluoromethyl)-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-cyclopentyl-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-methyl-5-(3-piperidin-1-ylcyclobutyl)-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 Name5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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-cyclobutyl-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-11-(fluoromethyl)-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-cyclopentyl-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-methyl-5-(3-piperidin-1-ylcyclobutyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
PubChem CID158656130
Molecular FormulaC118H162Cl6FN39O6
Molecular Weight2454.58 g/mol
Exact Mass2450.17
IUPAC Name5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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-cyclobutyl-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-11-(fluoromethyl)-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-cyclopentyl-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-methyl-5-(3-piperidin-1-ylcyclobutyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCc1c2c(nn1C1CC(N3CCCCC3)C1)OCCCNc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCC(N3CC4CCC3C4)CC1)OCCC(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCC(N3CC4CCC3C4)CC1)OCCCNc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCC1)OCCC(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCCC1)OCCC(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCCCC1)OCCC(CF)Nc1nc(ncc1Cl)N2
InChIInChI=1S/C24H34ClN7O.C23H32ClN7O.C20H28ClN7O.C18H24ClFN6O.C17H23ClN6O.C16H21ClN6O/c1-14-9-10-33-23-21(28-24-26-12-20(25)22(27-14)29-24)15(2)32(30-23)18-7-5-17(6-8-18)31-13-16-3-4-19(31)11-16;1-14-20-22(32-10-2-9-25-21-19(24)12-26-23(27-20)28-21)29-31(14)17-7-5-16(6-8-17)30-13-15-3-4-18(30)11-15;1-13-17-19(26-28(13)15-10-14(11-15)27-7-3-2-4-8-27)29-9-5-6-22-18-16(21)12-23-20(24-17)25-18;1-11-15-17(25-26(11)13-5-3-2-4-6-13)27-8-7-12(9-20)22-16-14(19)10-21-18(23-15)24-16;1-10-7-8-25-16-14(11(2)24(23-16)12-5-3-4-6-12)21-17-19-9-13(18)15(20-10)22-17;1-9-6-7-24-15-13(10(2)23(22-15)11-4-3-5-11)20-16-18-8-12(17)14(19-9)21-16/h12,14,16-19H,3-11,13H2,1-2H3,(H2,26,27,28,29);12,15-18H,2-11,13H2,1H3,(H2,25,26,27,28);12,14-15H,2-11H2,1H3,(H2,22,23,24,25);10,12-13H,2-9H2,1H3,(H2,21,22,23,24);9-10,12H,3-8H2,1-2H3,(H2,19,20,21,22);8-9,11H,3-7H2,1-2H3,(H2,18,19,20,21)
InChIKeyICDVEWBIWBZKAN-UHFFFAOYSA-N
XLogP25.41
TPSA471.06 Ų
H-Bond Donors12
H-Bond Acceptors45
Rotatable Bonds10
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002454.58
LogP ≤ 525.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1045

Analyze 5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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-cyclobutyl-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-11-(fluoromethyl)-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-cyclopentyl-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-methyl-5-(3-piperidin-1-ylcyclobutyl)-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 5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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-cyclobutyl-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-11-(fluoromethyl)-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-cyclopentyl-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-methyl-5-(3-piperidin-1-ylcyclobutyl)-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 5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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-cyclobutyl-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-11-(fluoromethyl)-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-cyclopentyl-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-methyl-5-(3-piperidin-1-ylcyclobutyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (CID 158656130) is 5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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-cyclobutyl-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-11-(fluoromethyl)-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-cyclopentyl-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-methyl-5-(3-piperidin-1-ylcyclobutyl)-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 5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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-cyclobutyl-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-11-(fluoromethyl)-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-cyclopentyl-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-methyl-5-(3-piperidin-1-ylcyclobutyl)-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 5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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-cyclobutyl-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-11-(fluoromethyl)-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-cyclopentyl-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-methyl-5-(3-piperidin-1-ylcyclobutyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is Cc1c2c(nn1C1CC(N3CCCCC3)C1)OCCCNc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCC(N3CC4CCC3C4)CC1)OCCC(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCC(N3CC4CCC3C4)CC1)OCCCNc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCC1)OCCC(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCCC1)OCCC(C)Nc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CCCCC1)OCCC(CF)Nc1nc(ncc1Cl)N2.
What is the InChIKey of 5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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-cyclobutyl-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-11-(fluoromethyl)-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-cyclopentyl-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-methyl-5-(3-piperidin-1-ylcyclobutyl)-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 ICDVEWBIWBZKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN7O.C23H32ClN7O.C20H28ClN7O.C18H24ClFN6O.C17H23ClN6O.C16H21ClN6O/c1-14-9-10-33-23-21(28-24-26-12-20(25)22(27-14)29-24)15(2)32(30-23)18-7-5-17(6-8-18)31-13-16-3-4-19(31)11-16;1-14-20-22(32-10-2-9-25-21-19(24)12-26-23(27-20)28-21)29-31(14)17-7-5-16(6-8-17)30-13-15-3-4-18(30)11-15;1-13-17-19(26-28(13)15-10-14(11-15)27-7-3-2-4-8-27)29-9-5-6-22-18-16(21)12-23-20(24-17)25-18;1-11-15-17(25-26(11)13-5-3-2-4-6-13)27-8-7-12(9-20)22-16-14(19)10-21-18(23-15)24-16;1-10-7-8-25-16-14(11(2)24(23-16)12-5-3-4-6-12)21-17-19-9-13(18)15(20-10)22-17;1-9-6-7-24-15-13(10(2)23(22-15)11-4-3-5-11)20-16-18-8-12(17)14(19-9)21-16/h12,14,16-19H,3-11,13H2,1-2H3,(H2,26,27,28,29);12,15-18H,2-11,13H2,1H3,(H2,25,26,27,28);12,14-15H,2-11H2,1H3,(H2,22,23,24,25);10,12-13H,2-9H2,1H3,(H2,21,22,23,24);9-10,12H,3-8H2,1-2H3,(H2,19,20,21,22);8-9,11H,3-7H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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-cyclobutyl-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-11-(fluoromethyl)-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-cyclopentyl-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-methyl-5-(3-piperidin-1-ylcyclobutyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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-cyclobutyl-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-11-(fluoromethyl)-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-cyclopentyl-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-methyl-5-(3-piperidin-1-ylcyclobutyl)-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 2454.58 g/mol, XLogP of 25.41, 10 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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;5-[4-(2-azabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-14-chloro-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-cyclobutyl-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-11-(fluoromethyl)-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-cyclopentyl-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-methyl-5-(3-piperidin-1-ylcyclobutyl)-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 158656130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).