3-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;3-[4-chloro-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;4-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenoxy]oxolan-3-ol;3-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]oxan-3-ol;3-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-4-ol;4-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-3-ol;4-methyl-3-[7-methyl-12-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenol

C148H129Cl4F11N34O16 — CID 162171722

IUPAC3-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;3-[4-chloro-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;4-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenoxy]oxolan-3-ol;3-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]oxan-3-ol;3-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-4-ol;4-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-3-ol;4-methyl-3-[7-methyl-12-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenol
SMILESCc1ccc(O)cc1-c1ncc2c(C)nc3ccc(C(F)(F)F)nc3n12.Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(C4(O)CCCOC4)ccc3Cl)nnc12.Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(OC4COCC4O)ccc3Cl)nnc12.Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(C4(O)CCCOC4)ccc3Cl)nnc12.Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(OC4CCOCC4O)ccc3F)nnc12.Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(OC4COCCC4O)ccc3F)nnc12.Cc1nc2cccnc2n2c(-c3cc(C4(O)CCCOC4)ccc3Cl)nnc12
InChIInChI=1S/C23H22ClN5O2.2C23H22FN5O3.C21H17ClF3N5O2.C20H15ClF3N5O3.C20H18ClN5O2.C18H13F3N4O/c1-13-20-27-28-21(29(20)22-19(25-13)8-7-18(26-22)14-3-4-14)16-11-15(5-6-17(16)24)23(30)9-2-10-31-12-23;1-12-21-27-28-22(29(21)23-18(25-12)7-6-17(26-23)13-2-3-13)15-10-14(4-5-16(15)24)32-20-8-9-31-11-19(20)30;1-12-21-27-28-22(29(21)23-18(25-12)7-6-17(26-23)13-2-3-13)15-10-14(4-5-16(15)24)32-20-11-31-9-8-19(20)30;1-11-17-28-29-18(30(17)19-15(26-11)5-6-16(27-19)21(23,24)25)13-9-12(3-4-14(13)22)20(31)7-2-8-32-10-20;1-9-17-27-28-18(29(17)19-13(25-9)4-5-16(26-19)20(22,23)24)11-6-10(2-3-12(11)21)32-15-8-31-7-14(15)30;1-12-17-24-25-18(26(17)19-16(23-12)4-2-8-22-19)14-10-13(5-6-15(14)21)20(27)7-3-9-28-11-20;1-9-3-4-11(26)7-12(9)16-22-8-14-10(2)23-13-5-6-15(18(19,20)21)24-17(13)25(14)16/h5-8,11,14,30H,2-4,9-10,12H2,1H3;2*4-7,10,13,19-20,30H,2-3,8-9,11H2,1H3;3-6,9,31H,2,7-8,10H2,1H3;2-6,14-15,30H,7-8H2,1H3;2,4-6,8,10,27H,3,7,9,11H2,1H3;3-8,26H,1-2H3
InChIKeyZNWPBPOBNUWPMU-UHFFFAOYSA-N
MW2990.67 g/mol
LogP25.92
Rot. Bonds19

About 3-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;3-[4-chloro-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;4-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenoxy]oxolan-3-ol;3-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]oxan-3-ol;3-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-4-ol;4-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-3-ol;4-methyl-3-[7-methyl-12-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenol

3-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;3-[4-chloro-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;4-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenoxy]oxolan-3-ol;3-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]oxan-3-ol;3-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-4-ol;4-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-3-ol;4-methyl-3-[7-methyl-12-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenol (PubChem CID 162171722) has the molecular formula C148H129Cl4F11N34O16 and a molecular weight of 2990.67 g/mol. Its IUPAC name is 3-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;3-[4-chloro-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;4-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenoxy]oxolan-3-ol;3-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]oxan-3-ol;3-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-4-ol;4-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-3-ol;4-methyl-3-[7-methyl-12-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenol.

Molecular Properties

Compound Name3-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;3-[4-chloro-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;4-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenoxy]oxolan-3-ol;3-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]oxan-3-ol;3-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-4-ol;4-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-3-ol;4-methyl-3-[7-methyl-12-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenol
PubChem CID162171722
Molecular FormulaC148H129Cl4F11N34O16
Molecular Weight2990.67 g/mol
Exact Mass2986.89
IUPAC Name3-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;3-[4-chloro-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;4-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenoxy]oxolan-3-ol;3-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]oxan-3-ol;3-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-4-ol;4-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-3-ol;4-methyl-3-[7-methyl-12-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenol
SMILESCc1ccc(O)cc1-c1ncc2c(C)nc3ccc(C(F)(F)F)nc3n12.Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(C4(O)CCCOC4)ccc3Cl)nnc12.Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(OC4COCC4O)ccc3Cl)nnc12.Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(C4(O)CCCOC4)ccc3Cl)nnc12.Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(OC4CCOCC4O)ccc3F)nnc12.Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(OC4COCCC4O)ccc3F)nnc12.Cc1nc2cccnc2n2c(-c3cc(C4(O)CCCOC4)ccc3Cl)nnc12
InChIInChI=1S/C23H22ClN5O2.2C23H22FN5O3.C21H17ClF3N5O2.C20H15ClF3N5O3.C20H18ClN5O2.C18H13F3N4O/c1-13-20-27-28-21(29(20)22-19(25-13)8-7-18(26-22)14-3-4-14)16-11-15(5-6-17(16)24)23(30)9-2-10-31-12-23;1-12-21-27-28-22(29(21)23-18(25-12)7-6-17(26-23)13-2-3-13)15-10-14(4-5-16(15)24)32-20-8-9-31-11-19(20)30;1-12-21-27-28-22(29(21)23-18(25-12)7-6-17(26-23)13-2-3-13)15-10-14(4-5-16(15)24)32-20-11-31-9-8-19(20)30;1-11-17-28-29-18(30(17)19-15(26-11)5-6-16(27-19)21(23,24)25)13-9-12(3-4-14(13)22)20(31)7-2-8-32-10-20;1-9-17-27-28-18(29(17)19-13(25-9)4-5-16(26-19)20(22,23)24)11-6-10(2-3-12(11)21)32-15-8-31-7-14(15)30;1-12-17-24-25-18(26(17)19-16(23-12)4-2-8-22-19)14-10-13(5-6-15(14)21)20(27)7-3-9-28-11-20;1-9-3-4-11(26)7-12(9)16-22-8-14-10(2)23-13-5-6-15(18(19,20)21)24-17(13)25(14)16/h5-8,11,14,30H,2-4,9-10,12H2,1H3;2*4-7,10,13,19-20,30H,2-3,8-9,11H2,1H3;3-6,9,31H,2,7-8,10H2,1H3;2-6,14-15,30H,7-8H2,1H3;2,4-6,8,10,27H,3,7,9,11H2,1H3;3-8,26H,1-2H3
InChIKeyZNWPBPOBNUWPMU-UHFFFAOYSA-N
XLogP25.92
TPSA603.58 Ų
H-Bond Donors7
H-Bond Acceptors50
Rotatable Bonds19
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002990.67
LogP ≤ 525.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1050

Analyze 3-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;3-[4-chloro-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;4-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenoxy]oxolan-3-ol;3-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]oxan-3-ol;3-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-4-ol;4-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-3-ol;4-methyl-3-[7-methyl-12-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;3-[4-chloro-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;4-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenoxy]oxolan-3-ol;3-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]oxan-3-ol;3-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-4-ol;4-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-3-ol;4-methyl-3-[7-methyl-12-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenol?
The IUPAC name of 3-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;3-[4-chloro-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;4-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenoxy]oxolan-3-ol;3-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]oxan-3-ol;3-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-4-ol;4-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-3-ol;4-methyl-3-[7-methyl-12-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenol (CID 162171722) is 3-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;3-[4-chloro-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;4-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenoxy]oxolan-3-ol;3-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]oxan-3-ol;3-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-4-ol;4-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-3-ol;4-methyl-3-[7-methyl-12-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenol.
What is the SMILES notation for 3-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;3-[4-chloro-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;4-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenoxy]oxolan-3-ol;3-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]oxan-3-ol;3-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-4-ol;4-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-3-ol;4-methyl-3-[7-methyl-12-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenol?
The canonical SMILES for 3-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;3-[4-chloro-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;4-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenoxy]oxolan-3-ol;3-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]oxan-3-ol;3-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-4-ol;4-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-3-ol;4-methyl-3-[7-methyl-12-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenol is Cc1ccc(O)cc1-c1ncc2c(C)nc3ccc(C(F)(F)F)nc3n12.Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(C4(O)CCCOC4)ccc3Cl)nnc12.Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(OC4COCC4O)ccc3Cl)nnc12.Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(C4(O)CCCOC4)ccc3Cl)nnc12.Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(OC4CCOCC4O)ccc3F)nnc12.Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(OC4COCCC4O)ccc3F)nnc12.Cc1nc2cccnc2n2c(-c3cc(C4(O)CCCOC4)ccc3Cl)nnc12.
What is the InChIKey of 3-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;3-[4-chloro-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;4-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenoxy]oxolan-3-ol;3-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]oxan-3-ol;3-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-4-ol;4-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-3-ol;4-methyl-3-[7-methyl-12-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenol?
The InChIKey is ZNWPBPOBNUWPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2.2C23H22FN5O3.C21H17ClF3N5O2.C20H15ClF3N5O3.C20H18ClN5O2.C18H13F3N4O/c1-13-20-27-28-21(29(20)22-19(25-13)8-7-18(26-22)14-3-4-14)16-11-15(5-6-17(16)24)23(30)9-2-10-31-12-23;1-12-21-27-28-22(29(21)23-18(25-12)7-6-17(26-23)13-2-3-13)15-10-14(4-5-16(15)24)32-20-8-9-31-11-19(20)30;1-12-21-27-28-22(29(21)23-18(25-12)7-6-17(26-23)13-2-3-13)15-10-14(4-5-16(15)24)32-20-11-31-9-8-19(20)30;1-11-17-28-29-18(30(17)19-15(26-11)5-6-16(27-19)21(23,24)25)13-9-12(3-4-14(13)22)20(31)7-2-8-32-10-20;1-9-17-27-28-18(29(17)19-13(25-9)4-5-16(26-19)20(22,23)24)11-6-10(2-3-12(11)21)32-15-8-31-7-14(15)30;1-12-17-24-25-18(26(17)19-16(23-12)4-2-8-22-19)14-10-13(5-6-15(14)21)20(27)7-3-9-28-11-20;1-9-3-4-11(26)7-12(9)16-22-8-14-10(2)23-13-5-6-15(18(19,20)21)24-17(13)25(14)16/h5-8,11,14,30H,2-4,9-10,12H2,1H3;2*4-7,10,13,19-20,30H,2-3,8-9,11H2,1H3;3-6,9,31H,2,7-8,10H2,1H3;2-6,14-15,30H,7-8H2,1H3;2,4-6,8,10,27H,3,7,9,11H2,1H3;3-8,26H,1-2H3.
What are the key properties of 3-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;3-[4-chloro-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;4-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenoxy]oxolan-3-ol;3-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]oxan-3-ol;3-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-4-ol;4-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-3-ol;4-methyl-3-[7-methyl-12-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenol?
3-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;3-[4-chloro-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;4-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenoxy]oxolan-3-ol;3-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]oxan-3-ol;3-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-4-ol;4-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-3-ol;4-methyl-3-[7-methyl-12-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenol has a molecular weight of 2990.67 g/mol, XLogP of 25.92, 19 rotatable bonds, 7 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;3-[4-chloro-3-(7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenyl]oxan-3-ol;4-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenoxy]oxolan-3-ol;3-[4-chloro-3-[7-methyl-12-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenyl]oxan-3-ol;3-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-4-ol;4-[3-(12-cyclopropyl-7-methyl-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)-4-fluorophenoxy]oxan-3-ol;4-methyl-3-[7-methyl-12-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl]phenol is sourced from PubChem (CID 162171722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).