2-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-oxazepane

C13H18FNO2 — CID 90877171

IUPAC2-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-oxazepane
SMILESCOc1ccc(CC2CNCCCO2)cc1F
InChIInChI=1S/C13H18FNO2/c1-16-13-4-3-10(8-12(13)14)7-11-9-15-5-2-6-17-11/h3-4,8,11,15H,2,5-7,9H2,1H3
InChIKeyCPBZFJHPFXGIPY-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.76
Rot. Bonds3

About 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-oxazepane

2-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-oxazepane (PubChem CID 90877171) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-oxazepane
PubChem CID90877171
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-oxazepane
SMILESCOc1ccc(CC2CNCCCO2)cc1F
InChIInChI=1S/C13H18FNO2/c1-16-13-4-3-10(8-12(13)14)7-11-9-15-5-2-6-17-11/h3-4,8,11,15H,2,5-7,9H2,1H3
InChIKeyCPBZFJHPFXGIPY-UHFFFAOYSA-N
XLogP1.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]morpholine
CID 11565325
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-morpholin-2-ylethanamine
CID 115239190
2-(3-fluoro-4-methoxyphenyl)-N-(morpholin-2-ylmethyl)ethanamine
CID 115237709
2-[(2,5-difluoro-4-methoxyphenyl)methyl]morpholine
CID 67073211
(3S)-3-[(3-fluoro-4-methoxyphenyl)methoxy]piperidine
CID 66247179
2-[(3,4-diethoxyphenyl)methyl]morpholine
CID 116989260
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43090303
1-(3-fluoro-4-methoxyphenyl)-2-morpholin-2-ylethanamine
CID 116941576
2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyphenyl]methyl]morpholine
CID 67073483
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]piperidin-3-amine
CID 115118227
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-1-piperidin-3-ylmethanamine
CID 103815646
2-[(3-chloro-4-methoxyphenyl)methyl]-6-methylmorpholine
CID 82299355

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-oxazepane?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-oxazepane (CID 90877171) is 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-oxazepane.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-oxazepane?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-oxazepane is COc1ccc(CC2CNCCCO2)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-oxazepane?
The InChIKey is CPBZFJHPFXGIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-16-13-4-3-10(8-12(13)14)7-11-9-15-5-2-6-17-11/h3-4,8,11,15H,2,5-7,9H2,1H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-oxazepane?
2-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-oxazepane has a molecular weight of 239.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-oxazepane is sourced from PubChem (CID 90877171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).