(3R)-3-(1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one

C18H23N3O3 — CID 126440790

IUPAC(3R)-3-(1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1N[C@@H](C(=O)N2CCC3(CC2)CNCCO3)Cc2ccccc21
InChIInChI=1S/C18H23N3O3/c22-16-14-4-2-1-3-13(14)11-15(20-16)17(23)21-8-5-18(6-9-21)12-19-7-10-24-18/h1-4,15,19H,5-12H2,(H,20,22)/t15-/m1/s1
InChIKeyOOLGOSPUUODJJK-OAHLLOKOSA-N
MW329.40 g/mol
LogP0.32
Rot. Bonds1

About (3R)-3-(1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one

(3R)-3-(1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 126440790) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3R)-3-(1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name(3R)-3-(1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID126440790
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(3R)-3-(1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1N[C@@H](C(=O)N2CCC3(CC2)CNCCO3)Cc2ccccc21
InChIInChI=1S/C18H23N3O3/c22-16-14-4-2-1-3-13(14)11-15(20-16)17(23)21-8-5-18(6-9-21)12-19-7-10-24-18/h1-4,15,19H,5-12H2,(H,20,22)/t15-/m1/s1
InChIKeyOOLGOSPUUODJJK-OAHLLOKOSA-N
XLogP0.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of (3R)-3-(1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 126440790) is (3R)-3-(1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for (3R)-3-(1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for (3R)-3-(1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one is O=C1N[C@@H](C(=O)N2CCC3(CC2)CNCCO3)Cc2ccccc21.
What is the InChIKey of (3R)-3-(1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is OOLGOSPUUODJJK-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-16-14-4-2-1-3-13(14)11-15(20-16)17(23)21-8-5-18(6-9-21)12-19-7-10-24-18/h1-4,15,19H,5-12H2,(H,20,22)/t15-/m1/s1.
What are the key properties of (3R)-3-(1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one?
(3R)-3-(1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 329.40 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 126440790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).