4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C16H15BrFNO — CID 79706573

IUPAC4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESFc1cc(Br)cc(CN2CCOc3ccccc3C2)c1
InChIInChI=1S/C16H15BrFNO/c17-14-7-12(8-15(18)9-14)10-19-5-6-20-16-4-2-1-3-13(16)11-19/h1-4,7-9H,5-6,10-11H2
InChIKeyCQTORNBVKGLBLT-UHFFFAOYSA-N
MW336.20 g/mol
LogP3.98
Rot. Bonds2

About 4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 79706573) has the molecular formula C16H15BrFNO and a molecular weight of 336.20 g/mol. Its IUPAC name is 4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID79706573
Molecular FormulaC16H15BrFNO
Molecular Weight336.20 g/mol
Exact Mass335.03
IUPAC Name4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESFc1cc(Br)cc(CN2CCOc3ccccc3C2)c1
InChIInChI=1S/C16H15BrFNO/c17-14-7-12(8-15(18)9-14)10-19-5-6-20-16-4-2-1-3-13(16)11-19/h1-4,7-9H,5-6,10-11H2
InChIKeyCQTORNBVKGLBLT-UHFFFAOYSA-N
XLogP3.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 79706573) is 4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is Fc1cc(Br)cc(CN2CCOc3ccccc3C2)c1.
What is the InChIKey of 4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is CQTORNBVKGLBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO/c17-14-7-12(8-15(18)9-14)10-19-5-6-20-16-4-2-1-3-13(16)11-19/h1-4,7-9H,5-6,10-11H2.
What are the key properties of 4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 336.20 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 79706573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).