6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C21H16F3N3O2 — CID 134807681

IUPAC6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESO=C1c2cnc(-c3cccc(C(F)(F)F)c3)nc2OCCN1Cc1ccccc1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)16-8-4-7-15(11-16)18-25-12-17-19(26-18)29-10-9-27(20(17)28)13-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2
InChIKeyYHBAEGPDPLHJFY-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.20
Rot. Bonds3

About 6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134807681) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134807681
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESO=C1c2cnc(-c3cccc(C(F)(F)F)c3)nc2OCCN1Cc1ccccc1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)16-8-4-7-15(11-16)18-25-12-17-19(26-18)29-10-9-27(20(17)28)13-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2
InChIKeyYHBAEGPDPLHJFY-UHFFFAOYSA-N
XLogP4.20
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134810785
6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134807175
4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one
CID 71183341
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896163
1-phenyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione
CID 167997703
6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134810619
N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]methanesulfonamide
CID 15896171
N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide
CID 15896169
2-benzyl-5-pyridin-3-yl-3,4-dihydroisoquinolin-1-one
CID 171354987
4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183515
3-[3,5-bis(trifluoromethyl)phenyl]-1-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)propan-1-one
CID 87300108
3-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 75414112

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134807681) is 6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is O=C1c2cnc(-c3cccc(C(F)(F)F)c3)nc2OCCN1Cc1ccccc1.
What is the InChIKey of 6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is YHBAEGPDPLHJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c22-21(23,24)16-8-4-7-15(11-16)18-25-12-17-19(26-18)29-10-9-27(20(17)28)13-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2.
What are the key properties of 6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 399.37 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134807681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).