(5S,9aR)-5-methoxy-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one

C10H17NO2 — CID 102314656

IUPAC(5S,9aR)-5-methoxy-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
SMILESCO[C@H]1CCCC[C@@H]2CCC(=O)N21
InChIInChI=1S/C10H17NO2/c1-13-10-5-3-2-4-8-6-7-9(12)11(8)10/h8,10H,2-7H2,1H3/t8-,10+/m1/s1
InChIKeyKOKFRRJSIIXWEZ-SCZZXKLOSA-N
MW183.25 g/mol
LogP1.52
Rot. Bonds1

About (5S,9aR)-5-methoxy-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one

(5S,9aR)-5-methoxy-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one (PubChem CID 102314656) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (5S,9aR)-5-methoxy-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(5S,9aR)-5-methoxy-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
PubChem CID102314656
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(5S,9aR)-5-methoxy-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
SMILESCO[C@H]1CCCC[C@@H]2CCC(=O)N21
InChIInChI=1S/C10H17NO2/c1-13-10-5-3-2-4-8-6-7-9(12)11(8)10/h8,10H,2-7H2,1H3/t8-,10+/m1/s1
InChIKeyKOKFRRJSIIXWEZ-SCZZXKLOSA-N
XLogP1.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,9aR)-5-methoxy-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one?
The IUPAC name of (5S,9aR)-5-methoxy-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one (CID 102314656) is (5S,9aR)-5-methoxy-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one.
What is the SMILES notation for (5S,9aR)-5-methoxy-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one?
The canonical SMILES for (5S,9aR)-5-methoxy-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one is CO[C@H]1CCCC[C@@H]2CCC(=O)N21.
What is the InChIKey of (5S,9aR)-5-methoxy-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one?
The InChIKey is KOKFRRJSIIXWEZ-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H17NO2/c1-13-10-5-3-2-4-8-6-7-9(12)11(8)10/h8,10H,2-7H2,1H3/t8-,10+/m1/s1.
What are the key properties of (5S,9aR)-5-methoxy-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one?
(5S,9aR)-5-methoxy-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one has a molecular weight of 183.25 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9aR)-5-methoxy-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one is sourced from PubChem (CID 102314656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).