(6S)-1-bromo-3-[3-chloro-4-(methoxymethoxy)phenyl]-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

C16H17BrClFN2O3 — CID 90355229

IUPAC(6S)-1-bromo-3-[3-chloro-4-(methoxymethoxy)phenyl]-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOCOc1ccc(-c2nc(Br)c3n2C[C@@H](CF)OCC3)cc1Cl
InChIInChI=1S/C16H17BrClFN2O3/c1-22-9-24-14-3-2-10(6-12(14)18)16-20-15(17)13-4-5-23-11(7-19)8-21(13)16/h2-3,6,11H,4-5,7-9H2,1H3/t11-/m1/s1
InChIKeyOPZQYDTZOVBJCU-LLVKDONJSA-N
MW419.68 g/mol
LogP3.86
Rot. Bonds5

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

(6S)-1-bromo-3-[3-chloro-4-(methoxymethoxy)phenyl]-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (PubChem CID 90355229) has the molecular formula C16H17BrClFN2O3 and a molecular weight of 419.68 g/mol. Its IUPAC name is (6S)-1-bromo-3-[3-chloro-4-(methoxymethoxy)phenyl]-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.

Molecular Properties

Compound Name(6S)-1-bromo-3-[3-chloro-4-(methoxymethoxy)phenyl]-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
PubChem CID90355229
Molecular FormulaC16H17BrClFN2O3
Molecular Weight419.68 g/mol
Exact Mass418.01
IUPAC Name(6S)-1-bromo-3-[3-chloro-4-(methoxymethoxy)phenyl]-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
SMILESCOCOc1ccc(-c2nc(Br)c3n2C[C@@H](CF)OCC3)cc1Cl
InChIInChI=1S/C16H17BrClFN2O3/c1-22-9-24-14-3-2-10(6-12(14)18)16-20-15(17)13-4-5-23-11(7-19)8-21(13)16/h2-3,6,11H,4-5,7-9H2,1H3/t11-/m1/s1
InChIKeyOPZQYDTZOVBJCU-LLVKDONJSA-N
XLogP3.86
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.68
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-bromo-3-[3-chloro-4-(methoxymethoxy)phenyl]-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The IUPAC name of (6S)-1-bromo-3-[3-chloro-4-(methoxymethoxy)phenyl]-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine (CID 90355229) is (6S)-1-bromo-3-[3-chloro-4-(methoxymethoxy)phenyl]-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine.
What is the SMILES notation for (6S)-1-bromo-3-[3-chloro-4-(methoxymethoxy)phenyl]-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The canonical SMILES for (6S)-1-bromo-3-[3-chloro-4-(methoxymethoxy)phenyl]-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is COCOc1ccc(-c2nc(Br)c3n2C[C@@H](CF)OCC3)cc1Cl.
What is the InChIKey of (6S)-1-bromo-3-[3-chloro-4-(methoxymethoxy)phenyl]-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
The InChIKey is OPZQYDTZOVBJCU-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17BrClFN2O3/c1-22-9-24-14-3-2-10(6-12(14)18)16-20-15(17)13-4-5-23-11(7-19)8-21(13)16/h2-3,6,11H,4-5,7-9H2,1H3/t11-/m1/s1.
What are the key properties of (6S)-1-bromo-3-[3-chloro-4-(methoxymethoxy)phenyl]-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine?
(6S)-1-bromo-3-[3-chloro-4-(methoxymethoxy)phenyl]-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine has a molecular weight of 419.68 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-bromo-3-[3-chloro-4-(methoxymethoxy)phenyl]-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine is sourced from PubChem (CID 90355229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).