8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one

C19H19ClN2O — CID 165041622

IUPAC8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one
SMILESC#CC1=C(N2CCC3(CCC3)CC2)c2nc(Cl)ccc2CC1=O
InChIInChI=1S/C19H19ClN2O/c1-2-14-15(23)12-13-4-5-16(20)21-17(13)18(14)22-10-8-19(9-11-22)6-3-7-19/h1,4-5H,3,6-12H2
InChIKeyDGBCZBLRNWXEAF-UHFFFAOYSA-N
MW326.83 g/mol
LogP3.47
Rot. Bonds1

About 8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one

8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one (PubChem CID 165041622) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one.

Molecular Properties

Compound Name8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one
PubChem CID165041622
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one
SMILESC#CC1=C(N2CCC3(CCC3)CC2)c2nc(Cl)ccc2CC1=O
InChIInChI=1S/C19H19ClN2O/c1-2-14-15(23)12-13-4-5-16(20)21-17(13)18(14)22-10-8-19(9-11-22)6-3-7-19/h1,4-5H,3,6-12H2
InChIKeyDGBCZBLRNWXEAF-UHFFFAOYSA-N
XLogP3.47
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one?
The IUPAC name of 8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one (CID 165041622) is 8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one.
What is the SMILES notation for 8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one?
The canonical SMILES for 8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one is C#CC1=C(N2CCC3(CCC3)CC2)c2nc(Cl)ccc2CC1=O.
What is the InChIKey of 8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one?
The InChIKey is DGBCZBLRNWXEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-2-14-15(23)12-13-4-5-16(20)21-17(13)18(14)22-10-8-19(9-11-22)6-3-7-19/h1,4-5H,3,6-12H2.
What are the key properties of 8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one?
8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one has a molecular weight of 326.83 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one is sourced from PubChem (CID 165041622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).