(4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one

C12H13IN2O2 — CID 58464073

IUPAC(4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one
SMILESO=C1O[C@H]2CCC[C@H]2CN1c1ccc(I)cn1
InChIInChI=1S/C12H13IN2O2/c13-9-4-5-11(14-6-9)15-7-8-2-1-3-10(8)17-12(15)16/h4-6,8,10H,1-3,7H2/t8-,10-/m0/s1
InChIKeyORANROFCHKSTMA-WPRPVWTQSA-N
MW344.15 g/mol
LogP2.81
Rot. Bonds1

About (4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one

(4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one (PubChem CID 58464073) has the molecular formula C12H13IN2O2 and a molecular weight of 344.15 g/mol. Its IUPAC name is (4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one
PubChem CID58464073
Molecular FormulaC12H13IN2O2
Molecular Weight344.15 g/mol
Exact Mass344.00
IUPAC Name(4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one
SMILESO=C1O[C@H]2CCC[C@H]2CN1c1ccc(I)cn1
InChIInChI=1S/C12H13IN2O2/c13-9-4-5-11(14-6-9)15-7-8-2-1-3-10(8)17-12(15)16/h4-6,8,10H,1-3,7H2/t8-,10-/m0/s1
InChIKeyORANROFCHKSTMA-WPRPVWTQSA-N
XLogP2.81
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one?
The IUPAC name of (4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one (CID 58464073) is (4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one.
What is the SMILES notation for (4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one?
The canonical SMILES for (4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one is O=C1O[C@H]2CCC[C@H]2CN1c1ccc(I)cn1.
What is the InChIKey of (4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one?
The InChIKey is ORANROFCHKSTMA-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H13IN2O2/c13-9-4-5-11(14-6-9)15-7-8-2-1-3-10(8)17-12(15)16/h4-6,8,10H,1-3,7H2/t8-,10-/m0/s1.
What are the key properties of (4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one?
(4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one has a molecular weight of 344.15 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-3-(5-iodo-2-pyridinyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one is sourced from PubChem (CID 58464073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).