1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane

C18H22FN3O — CID 91002810

IUPAC1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane
SMILESCCN1CCCN(c2cccc(Oc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C18H22FN3O/c1-2-21-11-4-12-22(14-13-21)17-5-3-6-18(20-17)23-16-9-7-15(19)8-10-16/h3,5-10H,2,4,11-14H2,1H3
InChIKeyOLVDRNJQQQKQHA-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.55
Rot. Bonds4

About 1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane

1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane (PubChem CID 91002810) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane
PubChem CID91002810
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane
SMILESCCN1CCCN(c2cccc(Oc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C18H22FN3O/c1-2-21-11-4-12-22(14-13-21)17-5-3-6-18(20-17)23-16-9-7-15(19)8-10-16/h3,5-10H,2,4,11-14H2,1H3
InChIKeyOLVDRNJQQQKQHA-UHFFFAOYSA-N
XLogP3.55
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane 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 1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane (CID 91002810) is 1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane is CCN1CCCN(c2cccc(Oc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane?
The InChIKey is OLVDRNJQQQKQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-2-21-11-4-12-22(14-13-21)17-5-3-6-18(20-17)23-16-9-7-15(19)8-10-16/h3,5-10H,2,4,11-14H2,1H3.
What are the key properties of 1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane?
1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane has a molecular weight of 315.39 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[6-(4-fluorophenoxy)-2-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 91002810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).