1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-2-ol;4-chloro-3-(7,11-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[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)phenoxy]-2-methylpropan-2-ol;4-chloro-3-(7-methyl-11-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]methyl]cyclopropan-1-ol;4-chloro-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-[2-chloro-5-(oxan-4-yloxy)phenyl]-12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(oxolan-3-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C159H138Cl8F3N33O13 — CID 159734507

IUPAC1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-2-ol;4-chloro-3-(7,11-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[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)phenoxy]-2-methylpropan-2-ol;4-chloro-3-(7-methyl-11-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]methyl]cyclopropan-1-ol;4-chloro-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-[2-chloro-5-(oxan-4-yloxy)phenyl]-12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(oxolan-3-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1ccc2nc(C)c3cnc(-c4cc(OC5CCOC5)ccc4Cl)n3c2n1.Cc1cnc2c(c1)nc(C)c1cnc(-c3cc(O)ccc3Cl)n12.Cc1nc2cc(C(C)C)cnc2n2c(-c3cc(O)ccc3Cl)ncc12.Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(O)ccc3Cl)ncc12.Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(OC4CCOCC4)ccc3Cl)ncc12.Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(OCC(C)O)ccc3Cl)ncc12.Cc1nc2cccnc2n2c(-c3cc(OCC(C)(C)O)ccc3Cl)nnc12.Cc1nc2cccnc2n2c(-c3cc(OCC4(O)CC4)ccc3Cl)ncc12
InChIInChI=1S/C24H23ClN4O2.C22H21ClN4O2.C21H19ClN4O2.C20H17ClN4O2.C19H18ClN5O2.C19H17ClN4O.C17H10ClF3N4O.C17H13ClN4O/c1-14-22-13-26-23(29(22)24-21(27-14)7-6-20(28-24)15-2-3-15)18-12-17(4-5-19(18)25)31-16-8-10-30-11-9-16;1-12(28)11-29-15-5-6-17(23)16(9-15)21-24-10-20-13(2)25-19-8-7-18(14-3-4-14)26-22(19)27(20)21;1-12-3-6-18-21(24-12)26-19(13(2)25-18)10-23-20(26)16-9-14(4-5-17(16)22)28-15-7-8-27-11-15;1-12-17-10-23-18(25(17)19-16(24-12)3-2-8-22-19)14-9-13(4-5-15(14)21)27-11-20(26)6-7-20;1-11-16-23-24-17(25(16)18-15(22-11)5-4-8-21-18)13-9-12(6-7-14(13)20)27-10-19(2,3)26;1-10(2)12-6-16-19(21-8-12)24-17(11(3)23-16)9-22-18(24)14-7-13(25)4-5-15(14)20;1-8-13-7-22-15(10-6-9(26)2-3-11(10)18)25(13)16-12(23-8)4-5-14(24-16)17(19,20)21;1-9-5-14-17(19-7-9)22-15(10(2)21-14)8-20-16(22)12-6-11(23)3-4-13(12)18/h4-7,12-13,15-16H,2-3,8-11H2,1H3;5-10,12,14,28H,3-4,11H2,1-2H3;3-6,9-10,15H,7-8,11H2,1-2H3;2-5,8-10,26H,6-7,11H2,1H3;4-9,26H,10H2,1-3H3;4-10,25H,1-3H3;2-7,26H,1H3;3-8,23H,1-2H3
InChIKeyNBQWEBBASHXZET-UHFFFAOYSA-N
MW3059.69 g/mol
LogP34.81
Rot. Bonds24

About 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-2-ol;4-chloro-3-(7,11-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[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)phenoxy]-2-methylpropan-2-ol;4-chloro-3-(7-methyl-11-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]methyl]cyclopropan-1-ol;4-chloro-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-[2-chloro-5-(oxan-4-yloxy)phenyl]-12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(oxolan-3-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-2-ol;4-chloro-3-(7,11-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[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)phenoxy]-2-methylpropan-2-ol;4-chloro-3-(7-methyl-11-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]methyl]cyclopropan-1-ol;4-chloro-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-[2-chloro-5-(oxan-4-yloxy)phenyl]-12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(oxolan-3-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 159734507) has the molecular formula C159H138Cl8F3N33O13 and a molecular weight of 3059.69 g/mol. Its IUPAC name is 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-2-ol;4-chloro-3-(7,11-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[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)phenoxy]-2-methylpropan-2-ol;4-chloro-3-(7-methyl-11-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]methyl]cyclopropan-1-ol;4-chloro-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-[2-chloro-5-(oxan-4-yloxy)phenyl]-12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(oxolan-3-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-2-ol;4-chloro-3-(7,11-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[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)phenoxy]-2-methylpropan-2-ol;4-chloro-3-(7-methyl-11-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]methyl]cyclopropan-1-ol;4-chloro-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-[2-chloro-5-(oxan-4-yloxy)phenyl]-12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(oxolan-3-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID159734507
Molecular FormulaC159H138Cl8F3N33O13
Molecular Weight3059.69 g/mol
Exact Mass3053.86
IUPAC Name1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-2-ol;4-chloro-3-(7,11-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[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)phenoxy]-2-methylpropan-2-ol;4-chloro-3-(7-methyl-11-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]methyl]cyclopropan-1-ol;4-chloro-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-[2-chloro-5-(oxan-4-yloxy)phenyl]-12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(oxolan-3-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1ccc2nc(C)c3cnc(-c4cc(OC5CCOC5)ccc4Cl)n3c2n1.Cc1cnc2c(c1)nc(C)c1cnc(-c3cc(O)ccc3Cl)n12.Cc1nc2cc(C(C)C)cnc2n2c(-c3cc(O)ccc3Cl)ncc12.Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(O)ccc3Cl)ncc12.Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(OC4CCOCC4)ccc3Cl)ncc12.Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(OCC(C)O)ccc3Cl)ncc12.Cc1nc2cccnc2n2c(-c3cc(OCC(C)(C)O)ccc3Cl)nnc12.Cc1nc2cccnc2n2c(-c3cc(OCC4(O)CC4)ccc3Cl)ncc12
InChIInChI=1S/C24H23ClN4O2.C22H21ClN4O2.C21H19ClN4O2.C20H17ClN4O2.C19H18ClN5O2.C19H17ClN4O.C17H10ClF3N4O.C17H13ClN4O/c1-14-22-13-26-23(29(22)24-21(27-14)7-6-20(28-24)15-2-3-15)18-12-17(4-5-19(18)25)31-16-8-10-30-11-9-16;1-12(28)11-29-15-5-6-17(23)16(9-15)21-24-10-20-13(2)25-19-8-7-18(14-3-4-14)26-22(19)27(20)21;1-12-3-6-18-21(24-12)26-19(13(2)25-18)10-23-20(26)16-9-14(4-5-17(16)22)28-15-7-8-27-11-15;1-12-17-10-23-18(25(17)19-16(24-12)3-2-8-22-19)14-9-13(4-5-15(14)21)27-11-20(26)6-7-20;1-11-16-23-24-17(25(16)18-15(22-11)5-4-8-21-18)13-9-12(6-7-14(13)20)27-10-19(2,3)26;1-10(2)12-6-16-19(21-8-12)24-17(11(3)23-16)9-22-18(24)14-7-13(25)4-5-15(14)20;1-8-13-7-22-15(10-6-9(26)2-3-11(10)18)25(13)16-12(23-8)4-5-14(24-16)17(19,20)21;1-9-5-14-17(19-7-9)22-15(10(2)21-14)8-20-16(22)12-6-11(23)3-4-13(12)18/h4-7,12-13,15-16H,2-3,8-11H2,1H3;5-10,12,14,28H,3-4,11H2,1-2H3;3-6,9-10,15H,7-8,11H2,1-2H3;2-5,8-10,26H,6-7,11H2,1H3;4-9,26H,10H2,1-3H3;4-10,25H,1-3H3;2-7,26H,1H3;3-8,23H,1-2H3
InChIKeyNBQWEBBASHXZET-UHFFFAOYSA-N
XLogP34.81
TPSA543.52 Ų
H-Bond Donors6
H-Bond Acceptors46
Rotatable Bonds24
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003059.69
LogP ≤ 534.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1046

Analyze 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-2-ol;4-chloro-3-(7,11-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[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)phenoxy]-2-methylpropan-2-ol;4-chloro-3-(7-methyl-11-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]methyl]cyclopropan-1-ol;4-chloro-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-[2-chloro-5-(oxan-4-yloxy)phenyl]-12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(oxolan-3-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-2-ol;4-chloro-3-(7,11-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[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)phenoxy]-2-methylpropan-2-ol;4-chloro-3-(7-methyl-11-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]methyl]cyclopropan-1-ol;4-chloro-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-[2-chloro-5-(oxan-4-yloxy)phenyl]-12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(oxolan-3-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-2-ol;4-chloro-3-(7,11-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[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)phenoxy]-2-methylpropan-2-ol;4-chloro-3-(7-methyl-11-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]methyl]cyclopropan-1-ol;4-chloro-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-[2-chloro-5-(oxan-4-yloxy)phenyl]-12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(oxolan-3-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 159734507) is 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-2-ol;4-chloro-3-(7,11-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[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)phenoxy]-2-methylpropan-2-ol;4-chloro-3-(7-methyl-11-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]methyl]cyclopropan-1-ol;4-chloro-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-[2-chloro-5-(oxan-4-yloxy)phenyl]-12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(oxolan-3-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-2-ol;4-chloro-3-(7,11-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[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)phenoxy]-2-methylpropan-2-ol;4-chloro-3-(7-methyl-11-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]methyl]cyclopropan-1-ol;4-chloro-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-[2-chloro-5-(oxan-4-yloxy)phenyl]-12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(oxolan-3-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-2-ol;4-chloro-3-(7,11-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[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)phenoxy]-2-methylpropan-2-ol;4-chloro-3-(7-methyl-11-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]methyl]cyclopropan-1-ol;4-chloro-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-[2-chloro-5-(oxan-4-yloxy)phenyl]-12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(oxolan-3-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Cc1ccc2nc(C)c3cnc(-c4cc(OC5CCOC5)ccc4Cl)n3c2n1.Cc1cnc2c(c1)nc(C)c1cnc(-c3cc(O)ccc3Cl)n12.Cc1nc2cc(C(C)C)cnc2n2c(-c3cc(O)ccc3Cl)ncc12.Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(O)ccc3Cl)ncc12.Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(OC4CCOCC4)ccc3Cl)ncc12.Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(OCC(C)O)ccc3Cl)ncc12.Cc1nc2cccnc2n2c(-c3cc(OCC(C)(C)O)ccc3Cl)nnc12.Cc1nc2cccnc2n2c(-c3cc(OCC4(O)CC4)ccc3Cl)ncc12.
What is the InChIKey of 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-2-ol;4-chloro-3-(7,11-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[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)phenoxy]-2-methylpropan-2-ol;4-chloro-3-(7-methyl-11-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]methyl]cyclopropan-1-ol;4-chloro-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-[2-chloro-5-(oxan-4-yloxy)phenyl]-12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(oxolan-3-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is NBQWEBBASHXZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2.C22H21ClN4O2.C21H19ClN4O2.C20H17ClN4O2.C19H18ClN5O2.C19H17ClN4O.C17H10ClF3N4O.C17H13ClN4O/c1-14-22-13-26-23(29(22)24-21(27-14)7-6-20(28-24)15-2-3-15)18-12-17(4-5-19(18)25)31-16-8-10-30-11-9-16;1-12(28)11-29-15-5-6-17(23)16(9-15)21-24-10-20-13(2)25-19-8-7-18(14-3-4-14)26-22(19)27(20)21;1-12-3-6-18-21(24-12)26-19(13(2)25-18)10-23-20(26)16-9-14(4-5-17(16)22)28-15-7-8-27-11-15;1-12-17-10-23-18(25(17)19-16(24-12)3-2-8-22-19)14-9-13(4-5-15(14)21)27-11-20(26)6-7-20;1-11-16-23-24-17(25(16)18-15(22-11)5-4-8-21-18)13-9-12(6-7-14(13)20)27-10-19(2,3)26;1-10(2)12-6-16-19(21-8-12)24-17(11(3)23-16)9-22-18(24)14-7-13(25)4-5-15(14)20;1-8-13-7-22-15(10-6-9(26)2-3-11(10)18)25(13)16-12(23-8)4-5-14(24-16)17(19,20)21;1-9-5-14-17(19-7-9)22-15(10(2)21-14)8-20-16(22)12-6-11(23)3-4-13(12)18/h4-7,12-13,15-16H,2-3,8-11H2,1H3;5-10,12,14,28H,3-4,11H2,1-2H3;3-6,9-10,15H,7-8,11H2,1-2H3;2-5,8-10,26H,6-7,11H2,1H3;4-9,26H,10H2,1-3H3;4-10,25H,1-3H3;2-7,26H,1H3;3-8,23H,1-2H3.
What are the key properties of 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-2-ol;4-chloro-3-(7,11-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[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)phenoxy]-2-methylpropan-2-ol;4-chloro-3-(7-methyl-11-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]methyl]cyclopropan-1-ol;4-chloro-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-[2-chloro-5-(oxan-4-yloxy)phenyl]-12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(oxolan-3-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-2-ol;4-chloro-3-(7,11-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[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)phenoxy]-2-methylpropan-2-ol;4-chloro-3-(7-methyl-11-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]methyl]cyclopropan-1-ol;4-chloro-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-[2-chloro-5-(oxan-4-yloxy)phenyl]-12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(oxolan-3-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 3059.69 g/mol, XLogP of 34.81, 24 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]propan-2-ol;4-chloro-3-(7,11-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[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)phenoxy]-2-methylpropan-2-ol;4-chloro-3-(7-methyl-11-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenol;1-[[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]methyl]cyclopropan-1-ol;4-chloro-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-[2-chloro-5-(oxan-4-yloxy)phenyl]-12-cyclopropyl-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;3-[2-chloro-5-(oxolan-3-yloxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 159734507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).