1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;ethane

C18H22BrF3N2O3 — CID 144691166

IUPAC1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;ethane
SMILESCC.COc1cc(-c2nc(Br)c3n2CC(C)OCC3)ccc1OC(F)(F)F
InChIInChI=1S/C16H16BrF3N2O3.C2H6/c1-9-8-22-11(5-6-24-9)14(17)21-15(22)10-3-4-12(13(7-10)23-2)25-16(18,19)20;1-2/h3-4,7,9H,5-6,8H2,1-2H3;1-2H3
InChIKeyVQYWGILAEUDQIK-UHFFFAOYSA-N
MW451.28 g/mol
LogP5.21
Rot. Bonds3

About 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;ethane

1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;ethane (PubChem CID 144691166) has the molecular formula C18H22BrF3N2O3 and a molecular weight of 451.28 g/mol. Its IUPAC name is 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;ethane.

Molecular Properties

Compound Name1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;ethane
PubChem CID144691166
Molecular FormulaC18H22BrF3N2O3
Molecular Weight451.28 g/mol
Exact Mass450.08
IUPAC Name1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;ethane
SMILESCC.COc1cc(-c2nc(Br)c3n2CC(C)OCC3)ccc1OC(F)(F)F
InChIInChI=1S/C16H16BrF3N2O3.C2H6/c1-9-8-22-11(5-6-24-9)14(17)21-15(22)10-3-4-12(13(7-10)23-2)25-16(18,19)20;1-2/h3-4,7,9H,5-6,8H2,1-2H3;1-2H3
InChIKeyVQYWGILAEUDQIK-UHFFFAOYSA-N
XLogP5.21
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.28
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 90355551
1-(2,6-dimethyl-4-pyridinyl)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 90355261
methyl (6R)-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
CID 90354897
1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-(phenylmethoxymethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 118906106
1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 90354726
4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol
CID 140703901
5-[(6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-(trifluoromethoxy)benzonitrile
CID 131636390
(6R)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636371
(6R)-3-(3-chloro-4-methoxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 78320251
methyl (6R)-3-(4-chloro-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
CID 90355777
methyl (6R)-3-(4-ethyl-3-methoxyphenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
CID 90355000
(6R)-1-[2-(fluoromethyl)-6-methyl-4-pyridinyl]-6-methyl-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636313

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;ethane?
The IUPAC name of 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;ethane (CID 144691166) is 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;ethane.
What is the SMILES notation for 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;ethane?
The canonical SMILES for 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;ethane is CC.COc1cc(-c2nc(Br)c3n2CC(C)OCC3)ccc1OC(F)(F)F.
What is the InChIKey of 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;ethane?
The InChIKey is VQYWGILAEUDQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N2O3.C2H6/c1-9-8-22-11(5-6-24-9)14(17)21-15(22)10-3-4-12(13(7-10)23-2)25-16(18,19)20;1-2/h3-4,7,9H,5-6,8H2,1-2H3;1-2H3.
What are the key properties of 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;ethane?
1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;ethane has a molecular weight of 451.28 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;ethane is sourced from PubChem (CID 144691166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).