9-(5-bromoisoquinolin-1-yl)-1,4-dioxa-9-azaspiro[4.5]decane

C16H17BrN2O2 — CID 103888995

IUPAC9-(5-bromoisoquinolin-1-yl)-1,4-dioxa-9-azaspiro[4.5]decane
SMILESBrc1cccc2c(N3CCCC4(C3)OCCO4)nccc12
InChIInChI=1S/C16H17BrN2O2/c17-14-4-1-3-13-12(14)5-7-18-15(13)19-8-2-6-16(11-19)20-9-10-21-16/h1,3-5,7H,2,6,8-11H2
InChIKeySHHQQQSUBJVTOG-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.34
Rot. Bonds1

About 9-(5-bromoisoquinolin-1-yl)-1,4-dioxa-9-azaspiro[4.5]decane

9-(5-bromoisoquinolin-1-yl)-1,4-dioxa-9-azaspiro[4.5]decane (PubChem CID 103888995) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 9-(5-bromoisoquinolin-1-yl)-1,4-dioxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-(5-bromoisoquinolin-1-yl)-1,4-dioxa-9-azaspiro[4.5]decane
PubChem CID103888995
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name9-(5-bromoisoquinolin-1-yl)-1,4-dioxa-9-azaspiro[4.5]decane
SMILESBrc1cccc2c(N3CCCC4(C3)OCCO4)nccc12
InChIInChI=1S/C16H17BrN2O2/c17-14-4-1-3-13-12(14)5-7-18-15(13)19-8-2-6-16(11-19)20-9-10-21-16/h1,3-5,7H,2,6,8-11H2
InChIKeySHHQQQSUBJVTOG-UHFFFAOYSA-N
XLogP3.34
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(5-bromoisoquinolin-1-yl)-1,4-dioxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-(5-bromoisoquinolin-1-yl)-1,4-dioxa-9-azaspiro[4.5]decane (CID 103888995) is 9-(5-bromoisoquinolin-1-yl)-1,4-dioxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-(5-bromoisoquinolin-1-yl)-1,4-dioxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-(5-bromoisoquinolin-1-yl)-1,4-dioxa-9-azaspiro[4.5]decane is Brc1cccc2c(N3CCCC4(C3)OCCO4)nccc12.
What is the InChIKey of 9-(5-bromoisoquinolin-1-yl)-1,4-dioxa-9-azaspiro[4.5]decane?
The InChIKey is SHHQQQSUBJVTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c17-14-4-1-3-13-12(14)5-7-18-15(13)19-8-2-6-16(11-19)20-9-10-21-16/h1,3-5,7H,2,6,8-11H2.
What are the key properties of 9-(5-bromoisoquinolin-1-yl)-1,4-dioxa-9-azaspiro[4.5]decane?
9-(5-bromoisoquinolin-1-yl)-1,4-dioxa-9-azaspiro[4.5]decane has a molecular weight of 349.23 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-bromoisoquinolin-1-yl)-1,4-dioxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 103888995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).