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

C123H126ClF5N16O17 — CID 158398443

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

ethyl 5-amino-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;ethyl 4-chloro-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;ethyl 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-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)-5-methoxy-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)-5,14,14-trimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (PubChem CID 158398443) has the molecular formula C123H126ClF5N16O17 and a molecular weight of 2230.90 g/mol. Its IUPAC name is ethyl 5-amino-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;ethyl 4-chloro-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;ethyl 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-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)-5-methoxy-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)-5,14,14-trimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-amino-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;ethyl 4-chloro-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;ethyl 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-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)-5-methoxy-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)-5,14,14-trimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
• PubChem CID: 158398443
• Molecular Formula: C123H126ClF5N16O17
• Molecular Weight: 2230.90 g/mol
• Exact Mass: 2228.91
• IUPAC Name: ethyl 5-amino-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;ethyl 4-chloro-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;ethyl 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-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)-5-methoxy-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)-5,14,14-trimethyl-6,8,12-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(F)c(C)c2)CC(C)(C)c2c1[nH]c1nc(C)ccc21.CCOC(=O)C1=CN(C(=O)c2ccc(F)c(C)c2)CC(C)(C)c2c1[nH]c1nc(N)ccc21.CCOC(=O)C1=CN(C(=O)c2ccc(F)c(C)c2)CC(C)(C)c2c1[nH]c1nc(OC)ccc21.CCOC(=O)C1=CN(C(=O)c2ccc(F)c(C)c2)CC(C)(C)c2c1[nH]c1ncc(Cl)cc21.CCOC(=O)C1=CN(C(=O)c2ccc(F)c(C)c2)CC(C)(C)c2c1[nH]c1ncc(OC)cc21
• InChI: InChI=1S/2C25H26FN3O4.C25H26FN3O3.C24H23ClFN3O3.C24H25FN4O3/c1-6-33-24(31)17-12-29(23(30)15-7-9-18(26)14(2)11-15)13-25(3,4)20-16-8-10-19(32-5)27-22(16)28-21(17)20;1-6-33-24(31)18-12-29(23(30)15-7-8-19(26)14(2)9-15)13-25(3,4)20-17-10-16(32-5)11-27-22(17)28-21(18)20;1-6-32-24(31)18-12-29(23(30)16-8-10-19(26)14(2)11-16)13-25(4,5)20-17-9-7-15(3)27-22(17)28-21(18)20;1-5-32-23(31)17-11-29(22(30)14-6-7-18(26)13(2)8-14)12-24(3,4)19-16-9-15(25)10-27-21(16)28-20(17)19;1-5-32-23(31)16-11-29(22(30)14-6-8-17(25)13(2)10-14)12-24(3,4)19-15-7-9-18(26)27-21(15)28-20(16)19/h2*7-12H,6,13H2,1-5H3,(H,27,28);7-12H,6,13H2,1-5H3,(H,27,28);6-11H,5,12H2,1-4H3,(H,27,28);6-11H,5,12H2,1-4H3,(H3,26,27,28)
• InChIKey: GXUPKUMWSVXYEQ-UHFFFAOYSA-N
• XLogP: 22.30
• TPSA: 420.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2230.90
LogP ≤ 5	22.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 5-amino-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;ethyl 4-chloro-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;ethyl 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-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)-5-methoxy-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)-5,14,14-trimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (CID 158398443) is ethyl 5-amino-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;ethyl 4-chloro-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;ethyl 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-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)-5-methoxy-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)-5,14,14-trimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.

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

The canonical SMILES for ethyl 5-amino-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;ethyl 4-chloro-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;ethyl 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-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)-5-methoxy-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)-5,14,14-trimethyl-6,8,12-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(F)c(C)c2)CC(C)(C)c2c1[nH]c1nc(C)ccc21.CCOC(=O)C1=CN(C(=O)c2ccc(F)c(C)c2)CC(C)(C)c2c1[nH]c1nc(N)ccc21.CCOC(=O)C1=CN(C(=O)c2ccc(F)c(C)c2)CC(C)(C)c2c1[nH]c1nc(OC)ccc21.CCOC(=O)C1=CN(C(=O)c2ccc(F)c(C)c2)CC(C)(C)c2c1[nH]c1ncc(Cl)cc21.CCOC(=O)C1=CN(C(=O)c2ccc(F)c(C)c2)CC(C)(C)c2c1[nH]c1ncc(OC)cc21.

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

The InChIKey is GXUPKUMWSVXYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H26FN3O4.C25H26FN3O3.C24H23ClFN3O3.C24H25FN4O3/c1-6-33-24(31)17-12-29(23(30)15-7-9-18(26)14(2)11-15)13-25(3,4)20-16-8-10-19(32-5)27-22(16)28-21(17)20;1-6-33-24(31)18-12-29(23(30)15-7-8-19(26)14(2)9-15)13-25(3,4)20-17-10-16(32-5)11-27-22(17)28-21(18)20;1-6-32-24(31)18-12-29(23(30)16-8-10-19(26)14(2)11-16)13-25(4,5)20-17-9-7-15(3)27-22(17)28-21(18)20;1-5-32-23(31)17-11-29(22(30)14-6-7-18(26)13(2)8-14)12-24(3,4)19-16-9-15(25)10-27-21(16)28-20(17)19;1-5-32-23(31)16-11-29(22(30)14-6-8-17(25)13(2)10-14)12-24(3,4)19-15-7-9-18(26)27-21(15)28-20(16)19/h2*7-12H,6,13H2,1-5H3,(H,27,28);7-12H,6,13H2,1-5H3,(H,27,28);6-11H,5,12H2,1-4H3,(H,27,28);6-11H,5,12H2,1-4H3,(H3,26,27,28).

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

ethyl 5-amino-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;ethyl 4-chloro-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;ethyl 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-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)-5-methoxy-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)-5,14,14-trimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate has a molecular weight of 2230.90 g/mol, XLogP of 22.30, 17 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-amino-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;ethyl 4-chloro-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;ethyl 12-(4-fluoro-3-methylbenzoyl)-4-methoxy-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)-5-methoxy-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)-5,14,14-trimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is sourced from PubChem (CID 158398443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).