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

C32H24F3N5O4 — CID 89439009

IUPAC4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H24F3N5O4/c33-32(34,35)25-15-23(6-8-28(25)38-9-11-39(12-10-38)30(41)42)40-29-22(18-44-31(40)43)17-37-27-7-5-19(14-24(27)29)21-13-20-3-1-2-4-26(20)36-16-21/h1-8,13-17H,9-12,18H2,(H,41,42)
InChIKeyPENPBFXFDLDTHZ-UHFFFAOYSA-N
MW599.57 g/mol
LogP7.06
Rot. Bonds3

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

4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (PubChem CID 89439009) has the molecular formula C32H24F3N5O4 and a molecular weight of 599.57 g/mol. Its IUPAC name is 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
PubChem CID89439009
Molecular FormulaC32H24F3N5O4
Molecular Weight599.57 g/mol
Exact Mass599.18
IUPAC Name4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H24F3N5O4/c33-32(34,35)25-15-23(6-8-28(25)38-9-11-39(12-10-38)30(41)42)40-29-22(18-44-31(40)43)17-37-27-7-5-19(14-24(27)29)21-13-20-3-1-2-4-26(20)36-16-21/h1-8,13-17H,9-12,18H2,(H,41,42)
InChIKeyPENPBFXFDLDTHZ-UHFFFAOYSA-N
XLogP7.06
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.57
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (CID 89439009) is 4-[4-(2-oxo-9-quinolin-3-yl-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-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-(2-oxo-9-quinolin-3-yl-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(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The InChIKey is PENPBFXFDLDTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N5O4/c33-32(34,35)25-15-23(6-8-28(25)38-9-11-39(12-10-38)30(41)42)40-29-22(18-44-31(40)43)17-37-27-7-5-19(14-24(27)29)21-13-20-3-1-2-4-26(20)36-16-21/h1-8,13-17H,9-12,18H2,(H,41,42).
What are the key properties of 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid has a molecular weight of 599.57 g/mol, XLogP of 7.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 89439009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).