1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone

C16H20ClFN2O — CID 43596096

IUPAC1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESNC1CC[C@@H]2CN(C(=O)Cc3c(F)cccc3Cl)C[C@@H]2C1
InChIInChI=1S/C16H20ClFN2O/c17-14-2-1-3-15(18)13(14)7-16(21)20-8-10-4-5-12(19)6-11(10)9-20/h1-3,10-12H,4-9,19H2/t10-,11+,12?/m1/s1
InChIKeyUAHZQDSJQVOFQA-UBNQGINQSA-N
MW310.80 g/mol
LogP2.61
Rot. Bonds2

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

1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 43596096) has the molecular formula C16H20ClFN2O and a molecular weight of 310.80 g/mol. Its IUPAC name is 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
PubChem CID43596096
Molecular FormulaC16H20ClFN2O
Molecular Weight310.80 g/mol
Exact Mass310.12
IUPAC Name1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
SMILESNC1CC[C@@H]2CN(C(=O)Cc3c(F)cccc3Cl)C[C@@H]2C1
InChIInChI=1S/C16H20ClFN2O/c17-14-2-1-3-15(18)13(14)7-16(21)20-8-10-4-5-12(19)6-11(10)9-20/h1-3,10-12H,4-9,19H2/t10-,11+,12?/m1/s1
InChIKeyUAHZQDSJQVOFQA-UBNQGINQSA-N
XLogP2.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone with MolForge

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone;hydrochloride
CID 119376793
2-(2-chloro-6-fluorophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 39807762
2-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746530
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 51680982
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-difluorophenyl)methanone
CID 62660368
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155494157
1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 80660364
(3-aminocyclopentyl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119832897
2-(2-chloro-6-fluorophenyl)-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethanone
CID 37416921
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 114960452
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride
CID 119934548
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 106838886

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The IUPAC name of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 43596096) is 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone is NC1CC[C@@H]2CN(C(=O)Cc3c(F)cccc3Cl)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
The InChIKey is UAHZQDSJQVOFQA-UBNQGINQSA-N. The full InChI is InChI=1S/C16H20ClFN2O/c17-14-2-1-3-15(18)13(14)7-16(21)20-8-10-4-5-12(19)6-11(10)9-20/h1-3,10-12H,4-9,19H2/t10-,11+,12?/m1/s1.
What are the key properties of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone?
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 310.80 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 43596096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).