5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole

C20H24ClN5O2 — CID 133337585

IUPAC5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
SMILESCOC(C)c1noc(CN2CCCN(c3cc4ccccc4c(Cl)n3)CC2)n1
InChIInChI=1S/C20H24ClN5O2/c1-14(27-2)20-23-18(28-24-20)13-25-8-5-9-26(11-10-25)17-12-15-6-3-4-7-16(15)19(21)22-17/h3-4,6-7,12,14H,5,8-11,13H2,1-2H3
InChIKeyLVEPBFAQPJFDCS-UHFFFAOYSA-N
MW401.90 g/mol
LogP3.69
Rot. Bonds5

About 5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole

5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole (PubChem CID 133337585) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
PubChem CID133337585
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
SMILESCOC(C)c1noc(CN2CCCN(c3cc4ccccc4c(Cl)n3)CC2)n1
InChIInChI=1S/C20H24ClN5O2/c1-14(27-2)20-23-18(28-24-20)13-25-8-5-9-26(11-10-25)17-12-15-6-3-4-7-16(15)19(21)22-17/h3-4,6-7,12,14H,5,8-11,13H2,1-2H3
InChIKeyLVEPBFAQPJFDCS-UHFFFAOYSA-N
XLogP3.69
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole (CID 133337585) is 5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole is COC(C)c1noc(CN2CCCN(c3cc4ccccc4c(Cl)n3)CC2)n1.
What is the InChIKey of 5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole?
The InChIKey is LVEPBFAQPJFDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-14(27-2)20-23-18(28-24-20)13-25-8-5-9-26(11-10-25)17-12-15-6-3-4-7-16(15)19(21)22-17/h3-4,6-7,12,14H,5,8-11,13H2,1-2H3.
What are the key properties of 5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole?
5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole has a molecular weight of 401.90 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 133337585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).