4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

C17H25FN2O — CID 74234755

IUPAC4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESFc1cccc(CN2CCCOC(CN3CCCC3)C2)c1
InChIInChI=1S/C17H25FN2O/c18-16-6-3-5-15(11-16)12-20-9-4-10-21-17(14-20)13-19-7-1-2-8-19/h3,5-6,11,17H,1-2,4,7-10,12-14H2
InChIKeyZPKOECRBEPFZMY-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.51
Rot. Bonds4

About 4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (PubChem CID 74234755) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
PubChem CID74234755
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESFc1cccc(CN2CCCOC(CN3CCCC3)C2)c1
InChIInChI=1S/C17H25FN2O/c18-16-6-3-5-15(11-16)12-20-9-4-10-21-17(14-20)13-19-7-1-2-8-19/h3,5-6,11,17H,1-2,4,7-10,12-14H2
InChIKeyZPKOECRBEPFZMY-UHFFFAOYSA-N
XLogP2.51
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane 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 4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (CID 74234755) is 4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is Fc1cccc(CN2CCCOC(CN3CCCC3)C2)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The InChIKey is ZPKOECRBEPFZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O/c18-16-6-3-5-15(11-16)12-20-9-4-10-21-17(14-20)13-19-7-1-2-8-19/h3,5-6,11,17H,1-2,4,7-10,12-14H2.
What are the key properties of 4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane has a molecular weight of 292.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 74234755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).