5-(2,4-dimethylfuran-3-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-11-one;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-[11-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole

C165H162FN25O16S2 — CID 157433438

IUPAC5-(2,4-dimethylfuran-3-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-11-one;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-[11-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCCCC(CCC)n1c2cc(C(C)(C)O)ncc2c2ncc(-c3c(C)noc3C)cc21.CCOC(=O)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2C(c1ccccc1)c1cscn1.COc1ccc2c3ncc(-c4c(C)coc4C)cc3n(C(c3ccccc3F)C3CCOCC3)c2n1.COc1ccc2c3ncc(-c4c(C)noc4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1.Cc1noc(C)c1-c1cnc2c3ccc(=O)[nH]c3n(C(c3ccccc3)C3CCOCC3)c2c1.Cc1noc(C)c1-c1cnc2c3cnc(C(C)(C)O)cc3n(C(c3ccccc3)c3cscn3)c2c1
InChIInChI=1S/C29H28FN3O3.C28H23N5O3S.C28H25N5O2S.C28H28N4O3.C27H26N4O3.C25H32N4O2/c1-17-16-36-18(2)26(17)20-14-24-27(31-15-20)22-8-9-25(34-3)32-29(22)33(24)28(19-10-12-35-13-11-19)21-6-4-5-7-23(21)30;1-4-35-28(34)21-11-23-20(13-29-21)26-24(10-19(12-30-26)25-16(2)32-36-17(25)3)33(23)27(22-14-37-15-31-22)18-8-6-5-7-9-18;1-16-25(17(2)35-32-16)19-10-23-26(30-12-19)20-13-29-24(28(3,4)34)11-22(20)33(23)27(21-14-36-15-31-21)18-8-6-5-7-9-18;1-17-25(18(2)35-31-17)21-15-23-26(29-16-21)22-9-10-24(33-3)30-28(22)32(23)27(19-7-5-4-6-8-19)20-11-13-34-14-12-20;1-16-24(17(2)34-30-16)20-14-22-25(28-15-20)21-8-9-23(32)29-27(21)31(22)26(18-6-4-3-5-7-18)19-10-12-33-13-11-19;1-7-9-18(10-8-2)29-20-12-22(25(5,6)30)26-14-19(20)24-21(29)11-17(13-27-24)23-15(3)28-31-16(23)4/h4-9,14-16,19,28H,10-13H2,1-3H3;5-15,27H,4H2,1-3H3;5-15,27,34H,1-4H3;4-10,15-16,20,27H,11-14H2,1-3H3;3-9,14-15,19,26H,10-13H2,1-2H3,(H,29,32);11-14,18,30H,7-10H2,1-6H3
InChIKeyBQUXHXTXDMDIOF-UHFFFAOYSA-N
MW2834.40 g/mol
LogP36.20
Rot. Bonds32

About 5-(2,4-dimethylfuran-3-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-11-one;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-[11-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole

5-(2,4-dimethylfuran-3-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-11-one;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-[11-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 157433438) has the molecular formula C165H162FN25O16S2 and a molecular weight of 2834.40 g/mol. Its IUPAC name is 5-(2,4-dimethylfuran-3-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-11-one;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-[11-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name5-(2,4-dimethylfuran-3-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-11-one;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-[11-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID157433438
Molecular FormulaC165H162FN25O16S2
Molecular Weight2834.40 g/mol
Exact Mass2832.21
IUPAC Name5-(2,4-dimethylfuran-3-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-11-one;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-[11-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCCCC(CCC)n1c2cc(C(C)(C)O)ncc2c2ncc(-c3c(C)noc3C)cc21.CCOC(=O)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2C(c1ccccc1)c1cscn1.COc1ccc2c3ncc(-c4c(C)coc4C)cc3n(C(c3ccccc3F)C3CCOCC3)c2n1.COc1ccc2c3ncc(-c4c(C)noc4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1.Cc1noc(C)c1-c1cnc2c3ccc(=O)[nH]c3n(C(c3ccccc3)C3CCOCC3)c2c1.Cc1noc(C)c1-c1cnc2c3cnc(C(C)(C)O)cc3n(C(c3ccccc3)c3cscn3)c2c1
InChIInChI=1S/C29H28FN3O3.C28H23N5O3S.C28H25N5O2S.C28H28N4O3.C27H26N4O3.C25H32N4O2/c1-17-16-36-18(2)26(17)20-14-24-27(31-15-20)22-8-9-25(34-3)32-29(22)33(24)28(19-10-12-35-13-11-19)21-6-4-5-7-23(21)30;1-4-35-28(34)21-11-23-20(13-29-21)26-24(10-19(12-30-26)25-16(2)32-36-17(25)3)33(23)27(22-14-37-15-31-22)18-8-6-5-7-9-18;1-16-25(17(2)35-32-16)19-10-23-26(30-12-19)20-13-29-24(28(3,4)34)11-22(20)33(23)27(21-14-36-15-31-21)18-8-6-5-7-9-18;1-17-25(18(2)35-31-17)21-15-23-26(29-16-21)22-9-10-24(33-3)30-28(22)32(23)27(19-7-5-4-6-8-19)20-11-13-34-14-12-20;1-16-24(17(2)34-30-16)20-14-22-25(28-15-20)21-8-9-23(32)29-27(21)31(22)26(18-6-4-3-5-7-18)19-10-12-33-13-11-19;1-7-9-18(10-8-2)29-20-12-22(25(5,6)30)26-14-19(20)24-21(29)11-17(13-27-24)23-15(3)28-31-16(23)4/h4-9,14-16,19,28H,10-13H2,1-3H3;5-15,27H,4H2,1-3H3;5-15,27,34H,1-4H3;4-10,15-16,20,27H,11-14H2,1-3H3;3-9,14-15,19,26H,10-13H2,1-2H3,(H,29,32);11-14,18,30H,7-10H2,1-6H3
InChIKeyBQUXHXTXDMDIOF-UHFFFAOYSA-N
XLogP36.20
TPSA486.21 Ų
H-Bond Donors3
H-Bond Acceptors42
Rotatable Bonds32
Heavy Atoms209
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002834.40
LogP ≤ 536.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1042

Analyze 5-(2,4-dimethylfuran-3-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-11-one;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-[11-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylfuran-3-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-11-one;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-[11-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 5-(2,4-dimethylfuran-3-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-11-one;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-[11-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole (CID 157433438) is 5-(2,4-dimethylfuran-3-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-11-one;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-[11-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 5-(2,4-dimethylfuran-3-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-11-one;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-[11-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 5-(2,4-dimethylfuran-3-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-11-one;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-[11-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole is CCCC(CCC)n1c2cc(C(C)(C)O)ncc2c2ncc(-c3c(C)noc3C)cc21.CCOC(=O)c1cc2c(cn1)c1ncc(-c3c(C)noc3C)cc1n2C(c1ccccc1)c1cscn1.COc1ccc2c3ncc(-c4c(C)coc4C)cc3n(C(c3ccccc3F)C3CCOCC3)c2n1.COc1ccc2c3ncc(-c4c(C)noc4C)cc3n(C(c3ccccc3)C3CCOCC3)c2n1.Cc1noc(C)c1-c1cnc2c3ccc(=O)[nH]c3n(C(c3ccccc3)C3CCOCC3)c2c1.Cc1noc(C)c1-c1cnc2c3cnc(C(C)(C)O)cc3n(C(c3ccccc3)c3cscn3)c2c1.
What is the InChIKey of 5-(2,4-dimethylfuran-3-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-11-one;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-[11-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is BQUXHXTXDMDIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3.C28H23N5O3S.C28H25N5O2S.C28H28N4O3.C27H26N4O3.C25H32N4O2/c1-17-16-36-18(2)26(17)20-14-24-27(31-15-20)22-8-9-25(34-3)32-29(22)33(24)28(19-10-12-35-13-11-19)21-6-4-5-7-23(21)30;1-4-35-28(34)21-11-23-20(13-29-21)26-24(10-19(12-30-26)25-16(2)32-36-17(25)3)33(23)27(22-14-37-15-31-22)18-8-6-5-7-9-18;1-16-25(17(2)35-32-16)19-10-23-26(30-12-19)20-13-29-24(28(3,4)34)11-22(20)33(23)27(21-14-36-15-31-21)18-8-6-5-7-9-18;1-17-25(18(2)35-31-17)21-15-23-26(29-16-21)22-9-10-24(33-3)30-28(22)32(23)27(19-7-5-4-6-8-19)20-11-13-34-14-12-20;1-16-24(17(2)34-30-16)20-14-22-25(28-15-20)21-8-9-23(32)29-27(21)31(22)26(18-6-4-3-5-7-18)19-10-12-33-13-11-19;1-7-9-18(10-8-2)29-20-12-22(25(5,6)30)26-14-19(20)24-21(29)11-17(13-27-24)23-15(3)28-31-16(23)4/h4-9,14-16,19,28H,10-13H2,1-3H3;5-15,27H,4H2,1-3H3;5-15,27,34H,1-4H3;4-10,15-16,20,27H,11-14H2,1-3H3;3-9,14-15,19,26H,10-13H2,1-2H3,(H,29,32);11-14,18,30H,7-10H2,1-6H3.
What are the key properties of 5-(2,4-dimethylfuran-3-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-11-one;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-[11-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
5-(2,4-dimethylfuran-3-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-11-one;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-[11-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 2834.40 g/mol, XLogP of 36.20, 32 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylfuran-3-yl)-8-[(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-11-one;2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol;ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[phenyl(1,3-thiazol-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-11-carboxylate;4-[11-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 157433438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).