propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate

C24H24F3N3O3 — CID 121439467

About propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate

propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate (PubChem CID 121439467) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate
• PubChem CID: 121439467
• Molecular Formula: C24H24F3N3O3
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.18
• IUPAC Name: propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate
• SMILES: CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2ccc(F)cnc[nH]c21
• InChI: InChI=1S/C24H24F3N3O3/c1-14(2)33-23(32)17-11-30(22(31)15-5-8-19(26)20(27)9-15)12-24(3,4)18-7-6-16(25)10-28-13-29-21(17)18/h5-11,13-14H,12H2,1-4H3,(H,28,29)/b7-6-,16-10+
• InChIKey: QSDWLMOVUXGKCS-XVRBRGRQSA-N
• XLogP: 4.68
• TPSA: 75.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate?

The IUPAC name of propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate (CID 121439467) is propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate.

What is the SMILES notation for propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate?

The canonical SMILES for propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2ccc(F)cnc[nH]c21.

What is the InChIKey of propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate?

The InChIKey is QSDWLMOVUXGKCS-XVRBRGRQSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-14(2)33-23(32)17-11-30(22(31)15-5-8-19(26)20(27)9-15)12-24(3,4)18-7-6-16(25)10-28-13-29-21(17)18/h5-11,13-14H,12H2,1-4H3,(H,28,29)/b7-6-,16-10+.

What are the key properties of propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate?

propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate has a molecular weight of 459.47 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate is sourced from PubChem (CID 121439467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).