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

C23H22BrF3N2O4 — CID 118906106

IUPAC1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-(phenylmethoxymethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1cc(-c2nc(Br)c3n2CC(COCc2ccccc2)OCC3)ccc1OC(F)(F)F
InChIInChI=1S/C23H22BrF3N2O4/c1-30-20-11-16(7-8-19(20)33-23(25,26)27)22-28-21(24)18-9-10-32-17(12-29(18)22)14-31-13-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14H2,1H3
InChIKeyAPNGOBYDWIXFOZ-UHFFFAOYSA-N
MW527.34 g/mol
LogP5.38
Rot. Bonds7

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

1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-(phenylmethoxymethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 118906106) has the molecular formula C23H22BrF3N2O4 and a molecular weight of 527.34 g/mol. Its IUPAC name is 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-(phenylmethoxymethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-(phenylmethoxymethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID118906106
Molecular FormulaC23H22BrF3N2O4
Molecular Weight527.34 g/mol
Exact Mass526.07
IUPAC Name1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-(phenylmethoxymethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1cc(-c2nc(Br)c3n2CC(COCc2ccccc2)OCC3)ccc1OC(F)(F)F
InChIInChI=1S/C23H22BrF3N2O4/c1-30-20-11-16(7-8-19(20)33-23(25,26)27)22-28-21(24)18-9-10-32-17(12-29(18)22)14-31-13-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14H2,1H3
InChIKeyAPNGOBYDWIXFOZ-UHFFFAOYSA-N
XLogP5.38
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.34
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
3-[4-(difluoromethoxy)-3-methylphenyl]-6-(fluoromethyl)-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine;6-(fluoromethyl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 134537846
1-bromo-3-[3-chloro-4-(difluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 90354726
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
4-[(6R)-1-bromo-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol
CID 140703901
(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
1-bromo-3-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 90355081
5-[(2S)-4-methyl-2-(phenylmethoxymethyl)piperazin-1-yl]-2-(trifluoromethoxy)aniline
CID 68668799
2-[(3-bromo-4-methoxyphenyl)methoxymethyl]oxolane
CID 54970562
2-[[6-bromo-5-methoxy-2-[4-(phenylmethoxymethyl)cyclohexyl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 155752260

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-(phenylmethoxymethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-(phenylmethoxymethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 118906106) is 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-(phenylmethoxymethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-(phenylmethoxymethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-(phenylmethoxymethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is COc1cc(-c2nc(Br)c3n2CC(COCc2ccccc2)OCC3)ccc1OC(F)(F)F.
What is the InChIKey of 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-(phenylmethoxymethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is APNGOBYDWIXFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF3N2O4/c1-30-20-11-16(7-8-19(20)33-23(25,26)27)22-28-21(24)18-9-10-32-17(12-29(18)22)14-31-13-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14H2,1H3.
What are the key properties of 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-(phenylmethoxymethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-(phenylmethoxymethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 527.34 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-(phenylmethoxymethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 118906106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).