7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

C21H18F3N3O3 — CID 134808943

IUPAC7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCc1noc(C)c1-c1ccc2c(n1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)CO2
InChIInChI=1S/C21H18F3N3O3/c1-12-20(13(2)30-26-12)16-7-8-18-17(25-16)10-27(19(28)11-29-18)9-14-3-5-15(6-4-14)21(22,23)24/h3-8H,9-11H2,1-2H3
InChIKeyWSWNJAXQLBHADR-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.29
Rot. Bonds3

About 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134808943) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134808943
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCc1noc(C)c1-c1ccc2c(n1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)CO2
InChIInChI=1S/C21H18F3N3O3/c1-12-20(13(2)30-26-12)16-7-8-18-17(25-16)10-27(19(28)11-29-18)9-14-3-5-15(6-4-14)21(22,23)24/h3-8H,9-11H2,1-2H3
InChIKeyWSWNJAXQLBHADR-UHFFFAOYSA-N
XLogP4.29
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
CID 90234050
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
CID 134805562
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one
CID 134810645
7-(3-fluoro-4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
CID 134806905
3-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]-2,5-dihydropyridin-6-one
CID 132544269
4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butyl]pyrimidin-2-one;hydrochloride
CID 68699512
7-amino-4-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 127035504
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2741597
3,7-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126666046
4-benzyl-5H-1,4-benzoxazepin-3-one
CID 22665722
6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134810785
5-(hydroxymethyl)-5-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 115064757

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134808943) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is Cc1noc(C)c1-c1ccc2c(n1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)CO2.
What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is WSWNJAXQLBHADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-12-20(13(2)30-26-12)16-7-8-18-17(25-16)10-27(19(28)11-29-18)9-14-3-5-15(6-4-14)21(22,23)24/h3-8H,9-11H2,1-2H3.
What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 417.39 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134808943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).