[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone

C15H19FN2O2 — CID 102679787

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)cc1F
InChIInChI=1S/C15H19FN2O2/c1-20-14-5-4-10(7-12(14)16)15(19)18-8-11-3-2-6-17-13(11)9-18/h4-5,7,11,13,17H,2-3,6,8-9H2,1H3/t11-,13+/m0/s1
InChIKeyJFKPNGXKGQMVHB-WCQYABFASA-N
MW278.33 g/mol
LogP1.66
Rot. Bonds2

About [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 102679787) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone
PubChem CID102679787
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)cc1F
InChIInChI=1S/C15H19FN2O2/c1-20-14-5-4-10(7-12(14)16)15(19)18-8-11-3-2-6-17-13(11)9-18/h4-5,7,11,13,17H,2-3,6,8-9H2,1H3/t11-,13+/m0/s1
InChIKeyJFKPNGXKGQMVHB-WCQYABFASA-N
XLogP1.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone (CID 102679787) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)cc1F.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The InChIKey is JFKPNGXKGQMVHB-WCQYABFASA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-20-14-5-4-10(7-12(14)16)15(19)18-8-11-3-2-6-17-13(11)9-18/h4-5,7,11,13,17H,2-3,6,8-9H2,1H3/t11-,13+/m0/s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone has a molecular weight of 278.33 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 102679787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).