Propan-2-yl 13-carbamoyl-12-(4-fluoro-3-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)-14-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,1'-cyclopropane]-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-13-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
C136H143F5N20O20 — CID 158613927
Data last refreshed: (MolForge compound catalog, from PubChem)
About Propan-2-yl 13-carbamoyl-12-(4-fluoro-3-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)-14-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,1'-cyclopropane]-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-13-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
Propan-2-yl 13-carbamoyl-12-(4-fluoro-3-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)-14-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,1'-cyclopropane]-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-13-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (PubChem CID 158613927) has the molecular formula C136H143F5N20O20 and a molecular weight of 2472.75 g/mol. Its IUPAC name is propan-2-yl 13-carbamoyl-12-(4-fluoro-3-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)-14-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,1'-cyclopropane]-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-13-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.
Molecular Properties
| Compound Name | Propan-2-yl 13-carbamoyl-12-(4-fluoro-3-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)-14-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,1'-cyclopropane]-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-13-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate |
|---|---|
| PubChem CID | 158613927 |
| Molecular Formula | C136H143F5N20O20 |
| Molecular Weight | 2472.75 g/mol |
| Exact Mass | 2471.07 |
| IUPAC Name | propan-2-yl 13-carbamoyl-12-(4-fluoro-3-methylbenzoyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)-14-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 13-(ethylcarbamoyl)-12-(4-fluoro-3-methylbenzoyl)spiro[6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-14,1'-cyclopropane]-10-carboxylate;propan-2-yl 12-(4-fluoro-3-methylbenzoyl)-13-(piperidine-1-carbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate |
| SMILES | CCNC(=O)C1C(C)c2c([nH]c3ncccc23)C(C(=O)OC(C)C)=CN1C(=O)c1ccc(F)c(C)c1.CCNC(=O)C1N(C(=O)c2ccc(F)c(C)c2)C=C(C(=O)OC(C)C)c2[nH]c3ncccc3c2C1(C)C.CCNC(=O)C1N(C(=O)c2ccc(F)c(C)c2)C=C(C(=O)OC(C)C)c2[nH]c3ncccc3c2C12CC2.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncccc4c3CC2C(=O)N2CCCCC2)ccc1F.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncccc4c3CC2C(N)=O)ccc1F |
| InChI | InChI=1S/C29H31FN4O4.C28H29FN4O4.C28H31FN4O4.C27H29FN4O4.C24H23FN4O4/c1-17(2)38-29(37)22-16-34(27(35)19-9-10-23(30)18(3)14-19)24(28(36)33-12-5-4-6-13-33)15-21-20-8-7-11-31-26(20)32-25(21)22;1-5-30-25(34)23-28(10-11-28)21-18-7-6-12-31-24(18)32-22(21)19(27(36)37-15(2)3)14-33(23)26(35)17-8-9-20(29)16(4)13-17;1-7-30-25(34)23-28(5,6)21-18-9-8-12-31-24(18)32-22(21)19(27(36)37-15(2)3)14-33(23)26(35)17-10-11-20(29)16(4)13-17;1-6-29-25(33)23-16(5)21-18-8-7-11-30-24(18)31-22(21)19(27(35)36-14(2)3)13-32(23)26(34)17-9-10-20(28)15(4)12-17;1-12(2)33-24(32)17-11-29(23(31)14-6-7-18(25)13(3)9-14)19(21(26)30)10-16-15-5-4-8-27-22(15)28-20(16)17/h7-11,14,16-17,24H,4-6,12-13,15H2,1-3H3,(H,31,32);6-9,12-15,23H,5,10-11H2,1-4H3,(H,30,34)(H,31,32);8-15,23H,7H2,1-6H3,(H,30,34)(H,31,32);7-14,16,23H,6H2,1-5H3,(H,29,33)(H,30,31);4-9,11-12,19H,10H2,1-3H3,(H2,26,30)(H,27,28) |
| InChIKey | HXDYKKMTJHNSCU-UHFFFAOYSA-N |
| XLogP | 19.54 |
| TPSA | 527.15 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 181 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2472.75 |
| LogP ≤ 5 | 19.54 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 158613927 — identifiers, structure, computed properties (public domain)
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