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

C16H16BrF3N2O3 — CID 90355551

IUPAC(6R)-1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1cc(-c2nc(Br)c3n2C[C@@H](C)OCC3)ccc1OC(F)(F)F
InChIInChI=1S/C16H16BrF3N2O3/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/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyIEVWIJABLOAQDR-SECBINFHSA-N
MW421.21 g/mol
LogP4.18
Rot. Bonds3

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

(6R)-1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 90355551) has the molecular formula C16H16BrF3N2O3 and a molecular weight of 421.21 g/mol. Its IUPAC name is (6R)-1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name(6R)-1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID90355551
Molecular FormulaC16H16BrF3N2O3
Molecular Weight421.21 g/mol
Exact Mass420.03
IUPAC Name(6R)-1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOc1cc(-c2nc(Br)c3n2C[C@@H](C)OCC3)ccc1OC(F)(F)F
InChIInChI=1S/C16H16BrF3N2O3/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/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyIEVWIJABLOAQDR-SECBINFHSA-N
XLogP4.18
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.21
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of (6R)-1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 90355551) is (6R)-1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for (6R)-1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for (6R)-1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is COc1cc(-c2nc(Br)c3n2C[C@@H](C)OCC3)ccc1OC(F)(F)F.
What is the InChIKey of (6R)-1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is IEVWIJABLOAQDR-SECBINFHSA-N. The full InChI is InChI=1S/C16H16BrF3N2O3/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/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (6R)-1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6R)-1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 421.21 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-bromo-3-[3-methoxy-4-(trifluoromethoxy)phenyl]-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 90355551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).