(10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium

C11H10NO2Y- — CID 164848305

IUPAC(10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium
SMILESO=C1OC[C@H]2Cc3[c-]cccc3CN12.[Y]
InChIInChI=1S/C11H10NO2.Y/c13-11-12-6-9-4-2-1-3-8(9)5-10(12)7-14-11;/h1-2,4,10H,5-7H2;/q-1;/t10-;/m1./s1
InChIKeyIHSPQFZYHQTGAE-HNCPQSOCSA-N
MW277.11 g/mol
LogP1.36
Rot. Bonds

About (10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium

(10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium (PubChem CID 164848305) has the molecular formula C11H10NO2Y- and a molecular weight of 277.11 g/mol. Its IUPAC name is (10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium.

Molecular Properties

Compound Name(10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium
PubChem CID164848305
Molecular FormulaC11H10NO2Y-
Molecular Weight277.11 g/mol
Exact Mass276.98
IUPAC Name(10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium
SMILESO=C1OC[C@H]2Cc3[c-]cccc3CN12.[Y]
InChIInChI=1S/C11H10NO2.Y/c13-11-12-6-9-4-2-1-3-8(9)5-10(12)7-14-11;/h1-2,4,10H,5-7H2;/q-1;/t10-;/m1./s1
InChIKeyIHSPQFZYHQTGAE-HNCPQSOCSA-N
XLogP1.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium with MolForge

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Related Compounds

9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 163283035
2,3,5,9,10,10a-hexahydroimidazo[1,2-b]isoquinoline-1,9-diide;bis(vanadium)
CID 58106705
(10aR)-5,10a-dihydro-1H-[1,3]oxazolo[3,4-b]isoquinoline-3,10-dione
CID 58901964
(5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 155328439
(20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one
CID 46188458
10,10a-dihydro-5H-[1,3]oxazolo[3,4-b]isoquinoline-1,3-dione
CID 2733656
9-(cyclopropylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 162792616
3-(1-methylpiperidin-4-yl)-4H-1,3-benzoxazin-2-one
CID 142020638
(5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 44889799
8-chloro-3,3a,5,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-1,4-dione
CID 137357538
(5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 11458939
7-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 138809899

Frequently Asked Questions

What is the IUPAC name of (10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium?
The IUPAC name of (10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium (CID 164848305) is (10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium.
What is the SMILES notation for (10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium?
The canonical SMILES for (10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium is O=C1OC[C@H]2Cc3[c-]cccc3CN12.[Y].
What is the InChIKey of (10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium?
The InChIKey is IHSPQFZYHQTGAE-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H10NO2.Y/c13-11-12-6-9-4-2-1-3-8(9)5-10(12)7-14-11;/h1-2,4,10H,5-7H2;/q-1;/t10-;/m1./s1.
What are the key properties of (10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium?
(10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium has a molecular weight of 277.11 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium is sourced from PubChem (CID 164848305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).