ethyl 12-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

C47H44F4N6O6 — CID 145109414

About ethyl 12-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (PubChem CID 145109414) has the molecular formula C47H44F4N6O6 and a molecular weight of 864.90 g/mol. Its IUPAC name is ethyl 12-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-14,14-dimethyl-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 12-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
• PubChem CID: 145109414
• Molecular Formula: C47H44F4N6O6
• Molecular Weight: 864.90 g/mol
• Exact Mass: 864.33
• IUPAC Name: ethyl 12-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
• SMILES: CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ncccc21.CCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ncccc21
• InChI: InChI=1S/C24H23F2N3O3.C23H21F2N3O3/c1-13(2)32-23(31)16-11-29(22(30)14-7-8-17(25)18(26)10-14)12-24(3,4)19-15-6-5-9-27-21(15)28-20(16)19;1-4-31-22(30)15-11-28(21(29)13-7-8-16(24)17(25)10-13)12-23(2,3)18-14-6-5-9-26-20(14)27-19(15)18/h5-11,13H,12H2,1-4H3,(H,27,28);5-11H,4,12H2,1-3H3,(H,26,27)
• InChIKey: CJPUEKKWZSNZJS-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 150.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.90
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 12-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-14,14-dimethyl-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 12-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (CID 145109414) is ethyl 12-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-14,14-dimethyl-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 12-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-14,14-dimethyl-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 12-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ncccc21.CCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ncccc21.

What is the InChIKey of ethyl 12-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?

The InChIKey is CJPUEKKWZSNZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O3.C23H21F2N3O3/c1-13(2)32-23(31)16-11-29(22(30)14-7-8-17(25)18(26)10-14)12-24(3,4)19-15-6-5-9-27-21(15)28-20(16)19;1-4-31-22(30)15-11-28(21(29)13-7-8-16(24)17(25)10-13)12-23(2,3)18-14-6-5-9-26-20(14)27-19(15)18/h5-11,13H,12H2,1-4H3,(H,27,28);5-11H,4,12H2,1-3H3,(H,26,27).

What are the key properties of ethyl 12-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-14,14-dimethyl-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 864.90 g/mol, XLogP of 8.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 12-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-14,14-dimethyl-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 145109414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).