5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

C15H21BrN2O2 — CID 53379749

IUPAC5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCOCCN1CCOc2cc3c(c(Br)c21)CCNCC3
InChIInChI=1S/C15H21BrN2O2/c1-19-8-6-18-7-9-20-13-10-11-2-4-17-5-3-12(11)14(16)15(13)18/h10,17H,2-9H2,1H3
InChIKeyNPZTZKFELLTWFA-UHFFFAOYSA-N
MW341.25 g/mol
LogP1.98
Rot. Bonds3

About 5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 53379749) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.

Molecular Properties

Compound Name5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID53379749
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESCOCCN1CCOc2cc3c(c(Br)c21)CCNCC3
InChIInChI=1S/C15H21BrN2O2/c1-19-8-6-18-7-9-20-13-10-11-2-4-17-5-3-12(11)14(16)15(13)18/h10,17H,2-9H2,1H3
InChIKeyNPZTZKFELLTWFA-UHFFFAOYSA-N
XLogP1.98
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine with MolForge

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Related Compounds

(E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 162304843
(E)-but-2-enedioic acid;4-(2-methoxyethyl)-5-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 167712801
4-(2-ethoxyethyl)-5-ethyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 58495277
5-methyl-4-(2-phenoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 58495056
4-(3-methoxy-2-methylpropyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 126703645
5-cyclopropyl-4-[(2R)-2-methoxypropyl]-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 53379751
4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 58494682
5-bromo-2,3,4,6,7,8,9,10-octahydropyrano[2,3-h][3]benzazepine
CID 159503853
4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 58494796
4-[(1-ethylcyclopropyl)methyl]-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 71202950
4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane
CID 158399783
(E)-but-2-enedioic acid;5-methyl-4-(2-pyrazin-2-yloxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 162329729

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The IUPAC name of 5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 53379749) is 5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.
What is the SMILES notation for 5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The canonical SMILES for 5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is COCCN1CCOc2cc3c(c(Br)c21)CCNCC3.
What is the InChIKey of 5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is NPZTZKFELLTWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-19-8-6-18-7-9-20-13-10-11-2-4-17-5-3-12(11)14(16)15(13)18/h10,17H,2-9H2,1H3.
What are the key properties of 5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 341.25 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-methoxyethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 53379749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).