4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane

C14H20BrNO2 — CID 65326119

IUPAC4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane
SMILESCOc1ccc(Br)c(CN2CCCOC(C)C2)c1
InChIInChI=1S/C14H20BrNO2/c1-11-9-16(6-3-7-18-11)10-12-8-13(17-2)4-5-14(12)15/h4-5,8,11H,3,6-7,9-10H2,1-2H3
InChIKeyBJDJPUIGZRJCGL-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.07
Rot. Bonds3

About 4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane

4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane (PubChem CID 65326119) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane
PubChem CID65326119
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane
SMILESCOc1ccc(Br)c(CN2CCCOC(C)C2)c1
InChIInChI=1S/C14H20BrNO2/c1-11-9-16(6-3-7-18-11)10-12-8-13(17-2)4-5-14(12)15/h4-5,8,11H,3,6-7,9-10H2,1-2H3
InChIKeyBJDJPUIGZRJCGL-UHFFFAOYSA-N
XLogP3.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane with MolForge

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
(3R)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperazine
CID 113345867
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
CID 80679081
4-bromo-3-[(2-methylmorpholin-4-yl)methyl]phenol
CID 82977781
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
2-[4-[(2-bromo-5-methoxyphenyl)methyl]morpholin-2-yl]acetic acid
CID 66433098
2-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65326747
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine
CID 65326785
3-[(2-bromo-5-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314259
3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
CID 114800372

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane?
The IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane (CID 65326119) is 4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane is COc1ccc(Br)c(CN2CCCOC(C)C2)c1.
What is the InChIKey of 4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane?
The InChIKey is BJDJPUIGZRJCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-11-9-16(6-3-7-18-11)10-12-8-13(17-2)4-5-14(12)15/h4-5,8,11H,3,6-7,9-10H2,1-2H3.
What are the key properties of 4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane?
4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane has a molecular weight of 314.22 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane is sourced from PubChem (CID 65326119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).