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

C26H23F6N3O2 — CID 15896166

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCN(C)Cc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C26H23F6N3O2/c1-34(2)15-20-13-21(17-6-4-3-5-7-17)22-23(33-20)37-9-8-35(24(22)36)14-16-10-18(25(27,28)29)12-19(11-16)26(30,31)32/h3-7,10-13H,8-9,14-15H2,1-2H3
InChIKeyUHBLJGWNCRAVBN-UHFFFAOYSA-N
MW523.48 g/mol
LogP5.88
Rot. Bonds5

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

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 15896166) has the molecular formula C26H23F6N3O2 and a molecular weight of 523.48 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
PubChem CID15896166
Molecular FormulaC26H23F6N3O2
Molecular Weight523.48 g/mol
Exact Mass523.17
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCN(C)Cc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C26H23F6N3O2/c1-34(2)15-20-13-21(17-6-4-3-5-7-17)22-23(33-20)37-9-8-35(24(22)36)14-16-10-18(25(27,28)29)12-19(11-16)26(30,31)32/h3-7,10-13H,8-9,14-15H2,1-2H3
InChIKeyUHBLJGWNCRAVBN-UHFFFAOYSA-N
XLogP5.88
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (CID 15896166) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is CN(C)Cc1cc(-c2ccccc2)c2c(n1)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-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The InChIKey is UHBLJGWNCRAVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N3O2/c1-34(2)15-20-13-21(17-6-4-3-5-7-17)22-23(33-20)37-9-8-35(24(22)36)14-16-10-18(25(27,28)29)12-19(11-16)26(30,31)32/h3-7,10-13H,8-9,14-15H2,1-2H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one has a molecular weight of 523.48 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 15896166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).