[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone

C15H18F2N2O — CID 62660368

IUPAC[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone
SMILESNC1CC[C@@H]2CN(C(=O)c3cccc(F)c3F)C[C@@H]2C1
InChIInChI=1S/C15H18F2N2O/c16-13-3-1-2-12(14(13)17)15(20)19-7-9-4-5-11(18)6-10(9)8-19/h1-3,9-11H,4-8,18H2/t9-,10+,11?/m1/s1
InChIKeyLOOYWWFRRKRPHF-JKIOLJMWSA-N
MW280.32 g/mol
LogP2.16
Rot. Bonds1

About [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone

[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone (PubChem CID 62660368) has the molecular formula C15H18F2N2O and a molecular weight of 280.32 g/mol. Its IUPAC name is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone
PubChem CID62660368
Molecular FormulaC15H18F2N2O
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone
SMILESNC1CC[C@@H]2CN(C(=O)c3cccc(F)c3F)C[C@@H]2C1
InChIInChI=1S/C15H18F2N2O/c16-13-3-1-2-12(14(13)17)15(20)19-7-9-4-5-11(18)6-10(9)8-19/h1-3,9-11H,4-8,18H2/t9-,10+,11?/m1/s1
InChIKeyLOOYWWFRRKRPHF-JKIOLJMWSA-N
XLogP2.16
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone?
The IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone (CID 62660368) is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone?
The canonical SMILES for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone is NC1CC[C@@H]2CN(C(=O)c3cccc(F)c3F)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone?
The InChIKey is LOOYWWFRRKRPHF-JKIOLJMWSA-N. The full InChI is InChI=1S/C15H18F2N2O/c16-13-3-1-2-12(14(13)17)15(20)19-7-9-4-5-11(18)6-10(9)8-19/h1-3,9-11H,4-8,18H2/t9-,10+,11?/m1/s1.
What are the key properties of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone?
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone has a molecular weight of 280.32 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone is sourced from PubChem (CID 62660368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).