1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone

C17H19F2NO — CID 91786878

IUPAC1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone
SMILESCC1=CC[C@@H]2CN(C(=O)Cc3cccc(F)c3F)C[C@@H]2C1
InChIInChI=1S/C17H19F2NO/c1-11-5-6-13-9-20(10-14(13)7-11)16(21)8-12-3-2-4-15(18)17(12)19/h2-5,13-14H,6-10H2,1H3/t13-,14+/m1/s1
InChIKeyGFAGKDWICQXBSK-KGLIPLIRSA-N
MW291.34 g/mol
LogP3.32
Rot. Bonds2

About 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone

1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone (PubChem CID 91786878) has the molecular formula C17H19F2NO and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone
PubChem CID91786878
Molecular FormulaC17H19F2NO
Molecular Weight291.34 g/mol
Exact Mass291.14
IUPAC Name1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone
SMILESCC1=CC[C@@H]2CN(C(=O)Cc3cccc(F)c3F)C[C@@H]2C1
InChIInChI=1S/C17H19F2NO/c1-11-5-6-13-9-20(10-14(13)7-11)16(21)8-12-3-2-4-15(18)17(12)19/h2-5,13-14H,6-10H2,1H3/t13-,14+/m1/s1
InChIKeyGFAGKDWICQXBSK-KGLIPLIRSA-N
XLogP3.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 56911803
2-(2-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 110662366
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 81469146
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride
CID 119934481
1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one
CID 133110656
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2-(2,3-difluorophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402946
2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone
CID 137344531
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 114960255
(3S)-1-[2-(2,3-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81126045
(1R,2S,8S,9S)-11-[2-(2,3-difluorophenyl)acetyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164699284

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone?
The IUPAC name of 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone (CID 91786878) is 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone.
What is the SMILES notation for 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone?
The canonical SMILES for 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone is CC1=CC[C@@H]2CN(C(=O)Cc3cccc(F)c3F)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone?
The InChIKey is GFAGKDWICQXBSK-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H19F2NO/c1-11-5-6-13-9-20(10-14(13)7-11)16(21)8-12-3-2-4-15(18)17(12)19/h2-5,13-14H,6-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone?
1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone has a molecular weight of 291.34 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(2,3-difluorophenyl)ethanone is sourced from PubChem (CID 91786878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).