3-[3-bromo-5-(1,4-oxazepan-4-yl)phenyl]oxolan-3-ol

C15H20BrNO3 — CID 166982929

IUPAC3-[3-bromo-5-(1,4-oxazepan-4-yl)phenyl]oxolan-3-ol
SMILESOC1(c2cc(Br)cc(N3CCCOCC3)c2)CCOC1
InChIInChI=1S/C15H20BrNO3/c16-13-8-12(15(18)2-6-20-11-15)9-14(10-13)17-3-1-5-19-7-4-17/h8-10,18H,1-7,11H2
InChIKeyMLFBANBRBPQTEG-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.28
Rot. Bonds2

About 3-[3-bromo-5-(1,4-oxazepan-4-yl)phenyl]oxolan-3-ol

3-[3-bromo-5-(1,4-oxazepan-4-yl)phenyl]oxolan-3-ol (PubChem CID 166982929) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-[3-bromo-5-(1,4-oxazepan-4-yl)phenyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[3-bromo-5-(1,4-oxazepan-4-yl)phenyl]oxolan-3-ol
PubChem CID166982929
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name3-[3-bromo-5-(1,4-oxazepan-4-yl)phenyl]oxolan-3-ol
SMILESOC1(c2cc(Br)cc(N3CCCOCC3)c2)CCOC1
InChIInChI=1S/C15H20BrNO3/c16-13-8-12(15(18)2-6-20-11-15)9-14(10-13)17-3-1-5-19-7-4-17/h8-10,18H,1-7,11H2
InChIKeyMLFBANBRBPQTEG-UHFFFAOYSA-N
XLogP2.28
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-bromo-5-(1,4-oxazepan-4-yl)phenyl]oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(1,4-oxazepan-4-yl)phenyl]oxolan-3-ol?
The IUPAC name of 3-[3-bromo-5-(1,4-oxazepan-4-yl)phenyl]oxolan-3-ol (CID 166982929) is 3-[3-bromo-5-(1,4-oxazepan-4-yl)phenyl]oxolan-3-ol.
What is the SMILES notation for 3-[3-bromo-5-(1,4-oxazepan-4-yl)phenyl]oxolan-3-ol?
The canonical SMILES for 3-[3-bromo-5-(1,4-oxazepan-4-yl)phenyl]oxolan-3-ol is OC1(c2cc(Br)cc(N3CCCOCC3)c2)CCOC1.
What is the InChIKey of 3-[3-bromo-5-(1,4-oxazepan-4-yl)phenyl]oxolan-3-ol?
The InChIKey is MLFBANBRBPQTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c16-13-8-12(15(18)2-6-20-11-15)9-14(10-13)17-3-1-5-19-7-4-17/h8-10,18H,1-7,11H2.
What are the key properties of 3-[3-bromo-5-(1,4-oxazepan-4-yl)phenyl]oxolan-3-ol?
3-[3-bromo-5-(1,4-oxazepan-4-yl)phenyl]oxolan-3-ol has a molecular weight of 342.23 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(1,4-oxazepan-4-yl)phenyl]oxolan-3-ol is sourced from PubChem (CID 166982929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).