4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol

C17H18BrNO2 — CID 82962422

IUPAC4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol
SMILESCC(c1cc(Br)ccc1O)N1CCOc2ccccc2C1
InChIInChI=1S/C17H18BrNO2/c1-12(15-10-14(18)6-7-16(15)20)19-8-9-21-17-5-3-2-4-13(17)11-19/h2-7,10,12,20H,8-9,11H2,1H3
InChIKeyFBKRADGFATZCBD-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.11
Rot. Bonds2

About 4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol

4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol (PubChem CID 82962422) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol
PubChem CID82962422
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol
SMILESCC(c1cc(Br)ccc1O)N1CCOc2ccccc2C1
InChIInChI=1S/C17H18BrNO2/c1-12(15-10-14(18)6-7-16(15)20)19-8-9-21-17-5-3-2-4-13(17)11-19/h2-7,10,12,20H,8-9,11H2,1H3
InChIKeyFBKRADGFATZCBD-UHFFFAOYSA-N
XLogP4.11
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol?
The IUPAC name of 4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol (CID 82962422) is 4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol is CC(c1cc(Br)ccc1O)N1CCOc2ccccc2C1.
What is the InChIKey of 4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol?
The InChIKey is FBKRADGFATZCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12(15-10-14(18)6-7-16(15)20)19-8-9-21-17-5-3-2-4-13(17)11-19/h2-7,10,12,20H,8-9,11H2,1H3.
What are the key properties of 4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol?
4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol has a molecular weight of 348.24 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol is sourced from PubChem (CID 82962422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).