1-bromo-3-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

C15H13BrClF3N2O2 — CID 90355081

IUPAC1-bromo-3-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESFC(F)(F)COc1cc(-c2nc(Br)c3n2CCOCC3)ccc1Cl
InChIInChI=1S/C15H13BrClF3N2O2/c16-13-11-3-5-23-6-4-22(11)14(21-13)9-1-2-10(17)12(7-9)24-8-15(18,19)20/h1-2,7H,3-6,8H2
InChIKeyVPTDPLFIGQKOEL-UHFFFAOYSA-N
MW425.63 g/mol
LogP4.48
Rot. Bonds3

About 1-bromo-3-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

1-bromo-3-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 90355081) has the molecular formula C15H13BrClF3N2O2 and a molecular weight of 425.63 g/mol. Its IUPAC name is 1-bromo-3-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name1-bromo-3-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID90355081
Molecular FormulaC15H13BrClF3N2O2
Molecular Weight425.63 g/mol
Exact Mass423.98
IUPAC Name1-bromo-3-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESFC(F)(F)COc1cc(-c2nc(Br)c3n2CCOCC3)ccc1Cl
InChIInChI=1S/C15H13BrClF3N2O2/c16-13-11-3-5-23-6-4-22(11)14(21-13)9-1-2-10(17)12(7-9)24-8-15(18,19)20/h1-2,7H,3-6,8H2
InChIKeyVPTDPLFIGQKOEL-UHFFFAOYSA-N
XLogP4.48
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.63
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of 1-bromo-3-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 90355081) is 1-bromo-3-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for 1-bromo-3-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for 1-bromo-3-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is FC(F)(F)COc1cc(-c2nc(Br)c3n2CCOCC3)ccc1Cl.
What is the InChIKey of 1-bromo-3-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is VPTDPLFIGQKOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF3N2O2/c16-13-11-3-5-23-6-4-22(11)14(21-13)9-1-2-10(17)12(7-9)24-8-15(18,19)20/h1-2,7H,3-6,8H2.
What are the key properties of 1-bromo-3-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
1-bromo-3-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 425.63 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 90355081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).