(4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-(2-fluorophenyl)methanone

C17H14BrFO3 — CID 19774216

IUPAC(4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-(2-fluorophenyl)methanone
SMILESO=C(c1ccc2c(c1)C(O)C(Br)CCO2)c1ccccc1F
InChIInChI=1S/C17H14BrFO3/c18-13-7-8-22-15-6-5-10(9-12(15)17(13)21)16(20)11-3-1-2-4-14(11)19/h1-6,9,13,17,21H,7-8H2
InChIKeyAFDDWTSUHXWFLK-UHFFFAOYSA-N
MW365.20 g/mol
LogP3.64
Rot. Bonds2

About (4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-(2-fluorophenyl)methanone

(4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-(2-fluorophenyl)methanone (PubChem CID 19774216) has the molecular formula C17H14BrFO3 and a molecular weight of 365.20 g/mol. Its IUPAC name is (4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name(4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-(2-fluorophenyl)methanone
PubChem CID19774216
Molecular FormulaC17H14BrFO3
Molecular Weight365.20 g/mol
Exact Mass364.01
IUPAC Name(4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-(2-fluorophenyl)methanone
SMILESO=C(c1ccc2c(c1)C(O)C(Br)CCO2)c1ccccc1F
InChIInChI=1S/C17H14BrFO3/c18-13-7-8-22-15-6-5-10(9-12(15)17(13)21)16(20)11-3-1-2-4-14(11)19/h1-6,9,13,17,21H,7-8H2
InChIKeyAFDDWTSUHXWFLK-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-(2-fluorophenyl)methanone?
The IUPAC name of (4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-(2-fluorophenyl)methanone (CID 19774216) is (4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-(2-fluorophenyl)methanone.
What is the SMILES notation for (4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-(2-fluorophenyl)methanone?
The canonical SMILES for (4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-(2-fluorophenyl)methanone is O=C(c1ccc2c(c1)C(O)C(Br)CCO2)c1ccccc1F.
What is the InChIKey of (4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-(2-fluorophenyl)methanone?
The InChIKey is AFDDWTSUHXWFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFO3/c18-13-7-8-22-15-6-5-10(9-12(15)17(13)21)16(20)11-3-1-2-4-14(11)19/h1-6,9,13,17,21H,7-8H2.
What are the key properties of (4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-(2-fluorophenyl)methanone?
(4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-(2-fluorophenyl)methanone has a molecular weight of 365.20 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-(2-fluorophenyl)methanone is sourced from PubChem (CID 19774216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).