tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C36H32F3N5O4 — CID 67356123

About tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 67356123) has the molecular formula C36H32F3N5O4 and a molecular weight of 655.68 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• PubChem CID: 67356123
• Molecular Formula: C36H32F3N5O4
• Molecular Weight: 655.68 g/mol
• Exact Mass: 655.24
• IUPAC Name: tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc4ccc(-c5cnc6ccccc6c5)cc4c4c3COC(=O)N4)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C36H32F3N5O4/c1-35(2,3)48-34(46)44-14-12-43(13-15-44)30-11-9-23(18-27(30)36(37,38)39)31-26-20-47-33(45)42-32(26)25-17-21(8-10-29(25)41-31)24-16-22-6-4-5-7-28(22)40-19-24/h4-11,16-19H,12-15,20H2,1-3H3,(H,42,45)
• InChIKey: GRIAJJYEEAVRGV-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.68
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 67356123) is tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc4ccc(-c5cnc6ccccc6c5)cc4c4c3COC(=O)N4)cc2C(F)(F)F)CC1.

What is the InChIKey of tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

The InChIKey is GRIAJJYEEAVRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N5O4/c1-35(2,3)48-34(46)44-14-12-43(13-15-44)30-11-9-23(18-27(30)36(37,38)39)31-26-20-47-33(45)42-32(26)25-17-21(8-10-29(25)41-31)24-16-22-6-4-5-7-28(22)40-19-24/h4-11,16-19H,12-15,20H2,1-3H3,(H,42,45).

What are the key properties of tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 655.68 g/mol, XLogP of 8.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67356123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).