(1S,10aR)-1-hydroxy-1,7,8,10a-tetrahydropyrido[1,2-a]azepine-2,6-dione

C10H11NO3 — CID 53254606

IUPAC(1S,10aR)-1-hydroxy-1,7,8,10a-tetrahydropyrido[1,2-a]azepine-2,6-dione
SMILESO=C1C=CN2C(=O)CCC=C[C@@H]2[C@@H]1O
InChIInChI=1S/C10H11NO3/c12-8-5-6-11-7(10(8)14)3-1-2-4-9(11)13/h1,3,5-7,10,14H,2,4H2/t7-,10+/m1/s1
InChIKeyWOCJTTKVTKVVBQ-XCBNKYQSSA-N
MW193.20 g/mol
LogP-0.01
Rot. Bonds

About (1S,10aR)-1-hydroxy-1,7,8,10a-tetrahydropyrido[1,2-a]azepine-2,6-dione

(1S,10aR)-1-hydroxy-1,7,8,10a-tetrahydropyrido[1,2-a]azepine-2,6-dione (PubChem CID 53254606) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is (1S,10aR)-1-hydroxy-1,7,8,10a-tetrahydropyrido[1,2-a]azepine-2,6-dione.

Molecular Properties

Compound Name(1S,10aR)-1-hydroxy-1,7,8,10a-tetrahydropyrido[1,2-a]azepine-2,6-dione
PubChem CID53254606
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name(1S,10aR)-1-hydroxy-1,7,8,10a-tetrahydropyrido[1,2-a]azepine-2,6-dione
SMILESO=C1C=CN2C(=O)CCC=C[C@@H]2[C@@H]1O
InChIInChI=1S/C10H11NO3/c12-8-5-6-11-7(10(8)14)3-1-2-4-9(11)13/h1,3,5-7,10,14H,2,4H2/t7-,10+/m1/s1
InChIKeyWOCJTTKVTKVVBQ-XCBNKYQSSA-N
XLogP-0.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,10aR)-1-hydroxy-1,7,8,10a-tetrahydropyrido[1,2-a]azepine-2,6-dione?
The IUPAC name of (1S,10aR)-1-hydroxy-1,7,8,10a-tetrahydropyrido[1,2-a]azepine-2,6-dione (CID 53254606) is (1S,10aR)-1-hydroxy-1,7,8,10a-tetrahydropyrido[1,2-a]azepine-2,6-dione.
What is the SMILES notation for (1S,10aR)-1-hydroxy-1,7,8,10a-tetrahydropyrido[1,2-a]azepine-2,6-dione?
The canonical SMILES for (1S,10aR)-1-hydroxy-1,7,8,10a-tetrahydropyrido[1,2-a]azepine-2,6-dione is O=C1C=CN2C(=O)CCC=C[C@@H]2[C@@H]1O.
What is the InChIKey of (1S,10aR)-1-hydroxy-1,7,8,10a-tetrahydropyrido[1,2-a]azepine-2,6-dione?
The InChIKey is WOCJTTKVTKVVBQ-XCBNKYQSSA-N. The full InChI is InChI=1S/C10H11NO3/c12-8-5-6-11-7(10(8)14)3-1-2-4-9(11)13/h1,3,5-7,10,14H,2,4H2/t7-,10+/m1/s1.
What are the key properties of (1S,10aR)-1-hydroxy-1,7,8,10a-tetrahydropyrido[1,2-a]azepine-2,6-dione?
(1S,10aR)-1-hydroxy-1,7,8,10a-tetrahydropyrido[1,2-a]azepine-2,6-dione has a molecular weight of 193.20 g/mol, XLogP of -0.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10aR)-1-hydroxy-1,7,8,10a-tetrahydropyrido[1,2-a]azepine-2,6-dione is sourced from PubChem (CID 53254606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).