ethyl 12-(3,4-dimethylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 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 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-(4-methylbenzoyl)-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

C126H134F3N15O17 — CID 158315590

About ethyl 12-(3,4-dimethylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 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 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-(4-methylbenzoyl)-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

ethyl 12-(3,4-dimethylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 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 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-(4-methylbenzoyl)-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (PubChem CID 158315590) has the molecular formula C126H134F3N15O17 and a molecular weight of 2187.54 g/mol. Its IUPAC name is ethyl 12-(3,4-dimethylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 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 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-(4-methylbenzoyl)-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.

Molecular Properties

• Compound Name: ethyl 12-(3,4-dimethylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 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 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-(4-methylbenzoyl)-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
• PubChem CID: 158315590
• Molecular Formula: C126H134F3N15O17
• Molecular Weight: 2187.54 g/mol
• Exact Mass: 2186.00
• IUPAC Name: ethyl 12-(3,4-dimethylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 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 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-(4-methylbenzoyl)-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
• SMILES: CCOC(=O)C1=CN(C(=O)c2ccc(C)c(C)c2)CC(C)(C)c2c1[nH]c1ncccc21.CCOC(=O)C1=CN(C(=O)c2ccc(F)c(C)c2)CC(C)(C)c2c1[nH]c1cccnc21.COc1ccc2[nH]c3c(c2n1)C(C)(C)CN(C(=O)c1ccc(C)cc1)C=C3C(=O)OC(C)C.COc1ccc2[nH]c3c(c2n1)C(C)(C)CN(C(=O)c1ccc(F)c(C)c1)C=C3C(=O)OC(C)C.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncccc4c3C(C)(C)C2)ccc1F
• InChI: InChI=1S/C26H28FN3O4.C26H29N3O4.C25H26FN3O3.C25H27N3O3.C24H24FN3O3/c1-14(2)34-25(32)17-12-30(24(31)16-7-8-18(27)15(3)11-16)13-26(4,5)21-22(17)28-19-9-10-20(33-6)29-23(19)21;1-15(2)33-25(31)18-13-29(24(30)17-9-7-16(3)8-10-17)14-26(4,5)21-22(18)27-19-11-12-20(32-6)28-23(19)21;1-14(2)32-24(31)18-12-29(23(30)16-8-9-19(26)15(3)11-16)13-25(4,5)20-17-7-6-10-27-22(17)28-21(18)20;1-6-31-24(30)19-13-28(23(29)17-10-9-15(2)16(3)12-17)14-25(4,5)20-18-8-7-11-26-22(18)27-21(19)20;1-5-31-23(30)16-12-28(22(29)15-8-9-17(25)14(2)11-15)13-24(3,4)19-20(16)27-18-7-6-10-26-21(18)19/h7-12,14,28H,13H2,1-6H3;7-13,15,27H,14H2,1-6H3;6-12,14H,13H2,1-5H3,(H,27,28);7-13H,6,14H2,1-5H3,(H,26,27);6-12,27H,5,13H2,1-4H3
• InChIKey: GOFJSJQXEKZNGQ-UHFFFAOYSA-N
• XLogP: 22.95
• TPSA: 394.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2187.54
LogP ≤ 5	22.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 12-(3,4-dimethylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 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 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-(4-methylbenzoyl)-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?

The IUPAC name of ethyl 12-(3,4-dimethylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 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 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-(4-methylbenzoyl)-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (CID 158315590) is ethyl 12-(3,4-dimethylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 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 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-(4-methylbenzoyl)-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.

What is the SMILES notation for ethyl 12-(3,4-dimethylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 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 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-(4-methylbenzoyl)-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?

The canonical SMILES for ethyl 12-(3,4-dimethylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 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 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-(4-methylbenzoyl)-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(C)c(C)c2)CC(C)(C)c2c1[nH]c1ncccc21.CCOC(=O)C1=CN(C(=O)c2ccc(F)c(C)c2)CC(C)(C)c2c1[nH]c1cccnc21.COc1ccc2[nH]c3c(c2n1)C(C)(C)CN(C(=O)c1ccc(C)cc1)C=C3C(=O)OC(C)C.COc1ccc2[nH]c3c(c2n1)C(C)(C)CN(C(=O)c1ccc(F)c(C)c1)C=C3C(=O)OC(C)C.Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3[nH]c4ncccc4c3C(C)(C)C2)ccc1F.

What is the InChIKey of ethyl 12-(3,4-dimethylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 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 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-(4-methylbenzoyl)-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?

The InChIKey is GOFJSJQXEKZNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4.C26H29N3O4.C25H26FN3O3.C25H27N3O3.C24H24FN3O3/c1-14(2)34-25(32)17-12-30(24(31)16-7-8-18(27)15(3)11-16)13-26(4,5)21-22(17)28-19-9-10-20(33-6)29-23(19)21;1-15(2)33-25(31)18-13-29(24(30)17-9-7-16(3)8-10-17)14-26(4,5)21-22(18)27-19-11-12-20(32-6)28-23(19)21;1-14(2)32-24(31)18-12-29(23(30)16-8-9-19(26)15(3)11-16)13-25(4,5)20-17-7-6-10-27-22(17)28-21(18)20;1-6-31-24(30)19-13-28(23(29)17-10-9-15(2)16(3)12-17)14-25(4,5)20-18-8-7-11-26-22(18)27-21(19)20;1-5-31-23(30)16-12-28(22(29)15-8-9-17(25)14(2)11-15)13-24(3,4)19-20(16)27-18-7-6-10-26-21(18)19/h7-12,14,28H,13H2,1-6H3;7-13,15,27H,14H2,1-6H3;6-12,14H,13H2,1-5H3,(H,27,28);7-13H,6,14H2,1-5H3,(H,26,27);6-12,27H,5,13H2,1-4H3.

What are the key properties of ethyl 12-(3,4-dimethylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 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 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-(4-methylbenzoyl)-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?

ethyl 12-(3,4-dimethylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 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 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-(4-methylbenzoyl)-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate has a molecular weight of 2187.54 g/mol, XLogP of 22.95, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 12-(3,4-dimethylbenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;ethyl 12-(4-fluoro-3-methylbenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 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 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-methoxy-14,14-dimethyl-12-(4-methylbenzoyl)-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is sourced from PubChem (CID 158315590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).