5-(2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)-1H-pyridin-2-one

C14H20N2O — CID 71063153

IUPAC5-(2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)-1H-pyridin-2-one
SMILESO=c1ccc(C2CCCN3CCCC3C2)c[nH]1
InChIInChI=1S/C14H20N2O/c17-14-6-5-12(10-15-14)11-3-1-7-16-8-2-4-13(16)9-11/h5-6,10-11,13H,1-4,7-9H2,(H,15,17)
InChIKeyCJUBLYDZTRLJMK-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.11
Rot. Bonds1

About 5-(2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)-1H-pyridin-2-one

5-(2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)-1H-pyridin-2-one (PubChem CID 71063153) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 5-(2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)-1H-pyridin-2-one
PubChem CID71063153
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name5-(2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)-1H-pyridin-2-one
SMILESO=c1ccc(C2CCCN3CCCC3C2)c[nH]1
InChIInChI=1S/C14H20N2O/c17-14-6-5-12(10-15-14)11-3-1-7-16-8-2-4-13(16)9-11/h5-6,10-11,13H,1-4,7-9H2,(H,15,17)
InChIKeyCJUBLYDZTRLJMK-UHFFFAOYSA-N
XLogP2.11
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)-1H-pyridin-2-one?
The IUPAC name of 5-(2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)-1H-pyridin-2-one (CID 71063153) is 5-(2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)-1H-pyridin-2-one.
What is the SMILES notation for 5-(2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)-1H-pyridin-2-one?
The canonical SMILES for 5-(2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)-1H-pyridin-2-one is O=c1ccc(C2CCCN3CCCC3C2)c[nH]1.
What is the InChIKey of 5-(2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)-1H-pyridin-2-one?
The InChIKey is CJUBLYDZTRLJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c17-14-6-5-12(10-15-14)11-3-1-7-16-8-2-4-13(16)9-11/h5-6,10-11,13H,1-4,7-9H2,(H,15,17).
What are the key properties of 5-(2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)-1H-pyridin-2-one?
5-(2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)-1H-pyridin-2-one has a molecular weight of 232.33 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)-1H-pyridin-2-one is sourced from PubChem (CID 71063153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).