4-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1,4-oxazepane

C16H22FNO2 — CID 45239153

IUPAC4-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1,4-oxazepane
SMILESFc1cccc(C2(CN3CCCOCC3)CCOC2)c1
InChIInChI=1S/C16H22FNO2/c17-15-4-1-3-14(11-15)16(5-9-20-13-16)12-18-6-2-8-19-10-7-18/h1,3-4,11H,2,5-10,12-13H2
InChIKeyZBDCVDQUUUMDKB-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.21
Rot. Bonds3

About 4-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1,4-oxazepane

4-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1,4-oxazepane (PubChem CID 45239153) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 4-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1,4-oxazepane
PubChem CID45239153
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name4-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1,4-oxazepane
SMILESFc1cccc(C2(CN3CCCOCC3)CCOC2)c1
InChIInChI=1S/C16H22FNO2/c17-15-4-1-3-14(11-15)16(5-9-20-13-16)12-18-6-2-8-19-10-7-18/h1,3-4,11H,2,5-10,12-13H2
InChIKeyZBDCVDQUUUMDKB-UHFFFAOYSA-N
XLogP2.21
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1,4-oxazepane?
The IUPAC name of 4-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1,4-oxazepane (CID 45239153) is 4-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1,4-oxazepane.
What is the SMILES notation for 4-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1,4-oxazepane?
The canonical SMILES for 4-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1,4-oxazepane is Fc1cccc(C2(CN3CCCOCC3)CCOC2)c1.
What is the InChIKey of 4-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1,4-oxazepane?
The InChIKey is ZBDCVDQUUUMDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c17-15-4-1-3-14(11-15)16(5-9-20-13-16)12-18-6-2-8-19-10-7-18/h1,3-4,11H,2,5-10,12-13H2.
What are the key properties of 4-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1,4-oxazepane?
4-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1,4-oxazepane has a molecular weight of 279.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-fluorophenyl)oxolan-3-yl]methyl]-1,4-oxazepane is sourced from PubChem (CID 45239153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).