9-bromo-7-(2-fluorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine

C18H16BrFN2O — CID 20533076

IUPAC9-bromo-7-(2-fluorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine
SMILESFc1ccccc1C1=NCC2COCCN2c2ccc(Br)cc21
InChIInChI=1S/C18H16BrFN2O/c19-12-5-6-17-15(9-12)18(14-3-1-2-4-16(14)20)21-10-13-11-23-8-7-22(13)17/h1-6,9,13H,7-8,10-11H2
InChIKeyBMVNWQMBNOCLBG-UHFFFAOYSA-N
MW375.24 g/mol
LogP3.64
Rot. Bonds1

About 9-bromo-7-(2-fluorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine

9-bromo-7-(2-fluorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine (PubChem CID 20533076) has the molecular formula C18H16BrFN2O and a molecular weight of 375.24 g/mol. Its IUPAC name is 9-bromo-7-(2-fluorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name9-bromo-7-(2-fluorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine
PubChem CID20533076
Molecular FormulaC18H16BrFN2O
Molecular Weight375.24 g/mol
Exact Mass374.04
IUPAC Name9-bromo-7-(2-fluorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine
SMILESFc1ccccc1C1=NCC2COCCN2c2ccc(Br)cc21
InChIInChI=1S/C18H16BrFN2O/c19-12-5-6-17-15(9-12)18(14-3-1-2-4-16(14)20)21-10-13-11-23-8-7-22(13)17/h1-6,9,13H,7-8,10-11H2
InChIKeyBMVNWQMBNOCLBG-UHFFFAOYSA-N
XLogP3.64
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-7-(2-fluorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine?
The IUPAC name of 9-bromo-7-(2-fluorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine (CID 20533076) is 9-bromo-7-(2-fluorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 9-bromo-7-(2-fluorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 9-bromo-7-(2-fluorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine is Fc1ccccc1C1=NCC2COCCN2c2ccc(Br)cc21.
What is the InChIKey of 9-bromo-7-(2-fluorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine?
The InChIKey is BMVNWQMBNOCLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O/c19-12-5-6-17-15(9-12)18(14-3-1-2-4-16(14)20)21-10-13-11-23-8-7-22(13)17/h1-6,9,13H,7-8,10-11H2.
What are the key properties of 9-bromo-7-(2-fluorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine?
9-bromo-7-(2-fluorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine has a molecular weight of 375.24 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7-(2-fluorophenyl)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 20533076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).