2-(4-bromophenyl)-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine

C17H18BrNO — CID 118678729

IUPAC2-(4-bromophenyl)-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCN1Cc2ccccc2OC(c2ccc(Br)cc2)C1
InChIInChI=1S/C17H18BrNO/c1-2-19-11-14-5-3-4-6-16(14)20-17(12-19)13-7-9-15(18)10-8-13/h3-10,17H,2,11-12H2,1H3
InChIKeyCPFQCQPQTHBSJQ-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.40
Rot. Bonds2

About 2-(4-bromophenyl)-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine

2-(4-bromophenyl)-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 118678729) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID118678729
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name2-(4-bromophenyl)-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCN1Cc2ccccc2OC(c2ccc(Br)cc2)C1
InChIInChI=1S/C17H18BrNO/c1-2-19-11-14-5-3-4-6-16(14)20-17(12-19)13-7-9-15(18)10-8-13/h3-10,17H,2,11-12H2,1H3
InChIKeyCPFQCQPQTHBSJQ-UHFFFAOYSA-N
XLogP4.40
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 2-(4-bromophenyl)-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 118678729) is 2-(4-bromophenyl)-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 2-(4-bromophenyl)-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 2-(4-bromophenyl)-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine is CCN1Cc2ccccc2OC(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-(4-bromophenyl)-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is CPFQCQPQTHBSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-2-19-11-14-5-3-4-6-16(14)20-17(12-19)13-7-9-15(18)10-8-13/h3-10,17H,2,11-12H2,1H3.
What are the key properties of 2-(4-bromophenyl)-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine?
2-(4-bromophenyl)-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 332.24 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-ethyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 118678729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).