4-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]ethyl]-1,4-oxazepane

C20H31FN4O — CID 126893121

IUPAC4-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]ethyl]-1,4-oxazepane
SMILESFc1ccc(N2CCN(C3CN(CCN4CCCOCC4)C3)CC2)cc1
InChIInChI=1S/C20H31FN4O/c21-18-2-4-19(5-3-18)24-9-11-25(12-10-24)20-16-23(17-20)8-7-22-6-1-14-26-15-13-22/h2-5,20H,1,6-17H2
InChIKeyNRNAEBXUQFVKRX-UHFFFAOYSA-N
MW362.49 g/mol
LogP1.35
Rot. Bonds5

About 4-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]ethyl]-1,4-oxazepane

4-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]ethyl]-1,4-oxazepane (PubChem CID 126893121) has the molecular formula C20H31FN4O and a molecular weight of 362.49 g/mol. Its IUPAC name is 4-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]ethyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]ethyl]-1,4-oxazepane
PubChem CID126893121
Molecular FormulaC20H31FN4O
Molecular Weight362.49 g/mol
Exact Mass362.25
IUPAC Name4-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]ethyl]-1,4-oxazepane
SMILESFc1ccc(N2CCN(C3CN(CCN4CCCOCC4)C3)CC2)cc1
InChIInChI=1S/C20H31FN4O/c21-18-2-4-19(5-3-18)24-9-11-25(12-10-24)20-16-23(17-20)8-7-22-6-1-14-26-15-13-22/h2-5,20H,1,6-17H2
InChIKeyNRNAEBXUQFVKRX-UHFFFAOYSA-N
XLogP1.35
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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4-(2-Fluorophenyl)morpholine
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4-(2,5-Difluorophenyl)morpholine
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2-(4-(4-Fluorophenyl)piperazin-1-yl)ethan-1-ol
CID 13458843
1-(2-Hydroxyethyl)-4-(2-fluorophenyl)piperazine
CID 20635175
2-fluoro-N-(2-(morpholin-4-yl)ethyl)aniline
CID 28581820
CID 129141625
CID 129141625
4-[2-[4-(4-Fluorophenyl)piperazin-1-yl]ethyl]morpholine
CID 1439434

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]ethyl]-1,4-oxazepane?
The IUPAC name of 4-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]ethyl]-1,4-oxazepane (CID 126893121) is 4-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]ethyl]-1,4-oxazepane.
What is the SMILES notation for 4-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]ethyl]-1,4-oxazepane?
The canonical SMILES for 4-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]ethyl]-1,4-oxazepane is Fc1ccc(N2CCN(C3CN(CCN4CCCOCC4)C3)CC2)cc1.
What is the InChIKey of 4-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]ethyl]-1,4-oxazepane?
The InChIKey is NRNAEBXUQFVKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O/c21-18-2-4-19(5-3-18)24-9-11-25(12-10-24)20-16-23(17-20)8-7-22-6-1-14-26-15-13-22/h2-5,20H,1,6-17H2.
What are the key properties of 4-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]ethyl]-1,4-oxazepane?
4-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]ethyl]-1,4-oxazepane has a molecular weight of 362.49 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]ethyl]-1,4-oxazepane is sourced from PubChem (CID 126893121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).