4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

C23H18ClF3N4O4 — CID 123228886

About 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (PubChem CID 123228886) has the molecular formula C23H18ClF3N4O4 and a molecular weight of 506.87 g/mol. Its IUPAC name is 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
• PubChem CID: 123228886
• Molecular Formula: C23H18ClF3N4O4
• Molecular Weight: 506.87 g/mol
• Exact Mass: 506.10
• IUPAC Name: 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(Cl)cc5c43)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C23H18ClF3N4O4/c24-14-1-3-18-16(9-14)20-13(11-28-18)12-35-22(34)31(20)15-2-4-19(17(10-15)23(25,26)27)29-5-7-30(8-6-29)21(32)33/h1-4,9-11H,5-8,12H2,(H,32,33)
• InChIKey: QZHMJAUIFHTWIO-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.87
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (CID 123228886) is 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.

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

The canonical SMILES for 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(Cl)cc5c43)cc2C(F)(F)F)CC1.

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

The InChIKey is QZHMJAUIFHTWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O4/c24-14-1-3-18-16(9-14)20-13(11-28-18)12-35-22(34)31(20)15-2-4-19(17(10-15)23(25,26)27)29-5-7-30(8-6-29)21(32)33/h1-4,9-11H,5-8,12H2,(H,32,33).

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

4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid has a molecular weight of 506.87 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 123228886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).