4-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenyl]piperazine-1-carboxylic acid

C43H37F5N4O4 — CID 175326200

About 4-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenyl]piperazine-1-carboxylic acid

4-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenyl]piperazine-1-carboxylic acid (PubChem CID 175326200) has the molecular formula C43H37F5N4O4 and a molecular weight of 768.78 g/mol. Its IUPAC name is 4-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenyl]piperazine-1-carboxylic acid
• PubChem CID: 175326200
• Molecular Formula: C43H37F5N4O4
• Molecular Weight: 768.78 g/mol
• Exact Mass: 768.27
• IUPAC Name: 4-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenyl]piperazine-1-carboxylic acid
• SMILES: C[C@@H]1Cc2c(ccc3c2oc(=O)n3C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](c2c(F)cc(N3CCN(C(=O)O)CC3)cc2F)N1CC(F)(F)F
• InChI: InChI=1S/C43H37F5N4O4/c1-27-23-33-32(38(51(27)26-42(46,47)48)37-34(44)24-31(25-35(37)45)49-19-21-50(22-20-49)40(53)54)17-18-36-39(33)56-41(55)52(36)43(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-18,24-25,27,38H,19-23,26H2,1H3,(H,53,54)/t27-,38+/m1/s1
• InChIKey: FZUOYLMRBOPHCJ-CWRQMEKBSA-N
• XLogP: 8.41
• TPSA: 82.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.78
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenyl]piperazine-1-carboxylic acid (CID 175326200) is 4-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenyl]piperazine-1-carboxylic acid is C[C@@H]1Cc2c(ccc3c2oc(=O)n3C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](c2c(F)cc(N3CCN(C(=O)O)CC3)cc2F)N1CC(F)(F)F.

What is the InChIKey of 4-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenyl]piperazine-1-carboxylic acid?

The InChIKey is FZUOYLMRBOPHCJ-CWRQMEKBSA-N. The full InChI is InChI=1S/C43H37F5N4O4/c1-27-23-33-32(38(51(27)26-42(46,47)48)37-34(44)24-31(25-35(37)45)49-19-21-50(22-20-49)40(53)54)17-18-36-39(33)56-41(55)52(36)43(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-18,24-25,27,38H,19-23,26H2,1H3,(H,53,54)/t27-,38+/m1/s1.

What are the key properties of 4-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenyl]piperazine-1-carboxylic acid?

4-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 768.78 g/mol, XLogP of 8.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175326200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).