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

C36H32F3N5O4 — CID 46191508

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

tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 46191508) 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-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• PubChem CID: 46191508
• 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-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C36H32F3N5O4/c1-35(2,3)48-33(45)43-14-12-42(13-15-43)31-11-9-26(18-28(31)36(37,38)39)44-32-25(21-47-34(44)46)20-41-30-10-8-22(17-27(30)32)24-16-23-6-4-5-7-29(23)40-19-24/h4-11,16-20H,12-15,21H2,1-3H3
• InChIKey: KVGOBZJMXOGCRA-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 88.10 Ų
• 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	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 46191508) is tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.

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

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

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

tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 655.68 g/mol, XLogP of 8.31, 3 rotatable bonds, 0 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-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 46191508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).