2-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)phenyl]isoquinolin-1-one

C21H20N2O3 — CID 70962489

IUPAC2-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2ccn1-c1ccc(N2CCC3(C2)OCCO3)cc1
InChIInChI=1S/C21H20N2O3/c24-20-19-4-2-1-3-16(19)9-11-23(20)18-7-5-17(6-8-18)22-12-10-21(15-22)25-13-14-26-21/h1-9,11H,10,12-15H2
InChIKeyXKKJCPARPIMHPS-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.94
Rot. Bonds2

About 2-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)phenyl]isoquinolin-1-one

2-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)phenyl]isoquinolin-1-one (PubChem CID 70962489) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)phenyl]isoquinolin-1-one
PubChem CID70962489
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccccc2ccn1-c1ccc(N2CCC3(C2)OCCO3)cc1
InChIInChI=1S/C21H20N2O3/c24-20-19-4-2-1-3-16(19)9-11-23(20)18-7-5-17(6-8-18)22-12-10-21(15-22)25-13-14-26-21/h1-9,11H,10,12-15H2
InChIKeyXKKJCPARPIMHPS-UHFFFAOYSA-N
XLogP2.94
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)phenyl]isoquinolin-1-one?
The IUPAC name of 2-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)phenyl]isoquinolin-1-one (CID 70962489) is 2-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 2-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)phenyl]isoquinolin-1-one?
The canonical SMILES for 2-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)phenyl]isoquinolin-1-one is O=c1c2ccccc2ccn1-c1ccc(N2CCC3(C2)OCCO3)cc1.
What is the InChIKey of 2-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)phenyl]isoquinolin-1-one?
The InChIKey is XKKJCPARPIMHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-20-19-4-2-1-3-16(19)9-11-23(20)18-7-5-17(6-8-18)22-12-10-21(15-22)25-13-14-26-21/h1-9,11H,10,12-15H2.
What are the key properties of 2-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)phenyl]isoquinolin-1-one?
2-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)phenyl]isoquinolin-1-one has a molecular weight of 348.40 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 70962489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).