3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-1,4-diazepane

C19H22ClN3O — CID 173123664

IUPAC3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-1,4-diazepane
SMILESClc1ccc(Oc2cncc(C3CN(C4CC4)CCCN3)c2)cc1
InChIInChI=1S/C19H22ClN3O/c20-15-2-6-17(7-3-15)24-18-10-14(11-21-12-18)19-13-23(16-4-5-16)9-1-8-22-19/h2-3,6-7,10-12,16,19,22H,1,4-5,8-9,13H2
InChIKeyODIRWQIZWOPIMY-UHFFFAOYSA-N
MW343.86 g/mol
LogP4.03
Rot. Bonds4

About 3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-1,4-diazepane

3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-1,4-diazepane (PubChem CID 173123664) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-1,4-diazepane.

Molecular Properties

Compound Name3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-1,4-diazepane
PubChem CID173123664
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-1,4-diazepane
SMILESClc1ccc(Oc2cncc(C3CN(C4CC4)CCCN3)c2)cc1
InChIInChI=1S/C19H22ClN3O/c20-15-2-6-17(7-3-15)24-18-10-14(11-21-12-18)19-13-23(16-4-5-16)9-1-8-22-19/h2-3,6-7,10-12,16,19,22H,1,4-5,8-9,13H2
InChIKeyODIRWQIZWOPIMY-UHFFFAOYSA-N
XLogP4.03
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-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 3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-1,4-diazepane?
The IUPAC name of 3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-1,4-diazepane (CID 173123664) is 3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-1,4-diazepane.
What is the SMILES notation for 3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-1,4-diazepane?
The canonical SMILES for 3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-1,4-diazepane is Clc1ccc(Oc2cncc(C3CN(C4CC4)CCCN3)c2)cc1.
What is the InChIKey of 3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-1,4-diazepane?
The InChIKey is ODIRWQIZWOPIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c20-15-2-6-17(7-3-15)24-18-10-14(11-21-12-18)19-13-23(16-4-5-16)9-1-8-22-19/h2-3,6-7,10-12,16,19,22H,1,4-5,8-9,13H2.
What are the key properties of 3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-1,4-diazepane?
3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-1,4-diazepane has a molecular weight of 343.86 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenoxy)-3-pyridinyl]-1-cyclopropyl-1,4-diazepane is sourced from PubChem (CID 173123664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).