4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-9-oxido-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-9-ium-5-one

C24H18F6N2O3 — CID 15896159

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-9-oxido-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-9-ium-5-one
SMILESCc1cc(-c2ccccc2)c2c([n+]1[O-])OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C24H18F6N2O3/c1-14-9-19(16-5-3-2-4-6-16)20-21(33)31(7-8-35-22(20)32(14)34)13-15-10-17(23(25,26)27)12-18(11-15)24(28,29)30/h2-6,9-12H,7-8,13H2,1H3
InChIKeyZGARWPRFOXBAON-UHFFFAOYSA-N
MW496.41 g/mol
LogP5.37
Rot. Bonds3

About 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-9-oxido-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-9-ium-5-one

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-9-oxido-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-9-ium-5-one (PubChem CID 15896159) has the molecular formula C24H18F6N2O3 and a molecular weight of 496.41 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-9-oxido-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-9-ium-5-one.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-9-oxido-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-9-ium-5-one
PubChem CID15896159
Molecular FormulaC24H18F6N2O3
Molecular Weight496.41 g/mol
Exact Mass496.12
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-9-oxido-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-9-ium-5-one
SMILESCc1cc(-c2ccccc2)c2c([n+]1[O-])OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C24H18F6N2O3/c1-14-9-19(16-5-3-2-4-6-16)20-21(33)31(7-8-35-22(20)32(14)34)13-15-10-17(23(25,26)27)12-18(11-15)24(28,29)30/h2-6,9-12H,7-8,13H2,1H3
InChIKeyZGARWPRFOXBAON-UHFFFAOYSA-N
XLogP5.37
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-9-oxido-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-9-ium-5-one?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-9-oxido-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-9-ium-5-one (CID 15896159) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-9-oxido-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-9-ium-5-one.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-9-oxido-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-9-ium-5-one?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-9-oxido-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-9-ium-5-one is Cc1cc(-c2ccccc2)c2c([n+]1[O-])OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-9-oxido-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-9-ium-5-one?
The InChIKey is ZGARWPRFOXBAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N2O3/c1-14-9-19(16-5-3-2-4-6-16)20-21(33)31(7-8-35-22(20)32(14)34)13-15-10-17(23(25,26)27)12-18(11-15)24(28,29)30/h2-6,9-12H,7-8,13H2,1H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-9-oxido-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-9-ium-5-one?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-9-oxido-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-9-ium-5-one has a molecular weight of 496.41 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-9-oxido-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-9-ium-5-one is sourced from PubChem (CID 15896159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).