1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one

C19H24FNO2 — CID 97016217

IUPAC1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(CCCC(=O)N2C[C@H]3CC=CC[C@@H]3C2)cc1F
InChIInChI=1S/C19H24FNO2/c1-23-18-10-9-14(11-17(18)20)5-4-8-19(22)21-12-15-6-2-3-7-16(15)13-21/h2-3,9-11,15-16H,4-8,12-13H2,1H3/t15-,16-/m1/s1
InChIKeyLDGOMIWNQWPFTE-HZPDHXFCSA-N
MW317.40 g/mol
LogP3.58
Rot. Bonds5

About 1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one

1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one (PubChem CID 97016217) has the molecular formula C19H24FNO2 and a molecular weight of 317.40 g/mol. Its IUPAC name is 1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one
PubChem CID97016217
Molecular FormulaC19H24FNO2
Molecular Weight317.40 g/mol
Exact Mass317.18
IUPAC Name1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(CCCC(=O)N2C[C@H]3CC=CC[C@@H]3C2)cc1F
InChIInChI=1S/C19H24FNO2/c1-23-18-10-9-14(11-17(18)20)5-4-8-19(22)21-12-15-6-2-3-7-16(15)13-21/h2-3,9-11,15-16H,4-8,12-13H2,1H3/t15-,16-/m1/s1
InChIKeyLDGOMIWNQWPFTE-HZPDHXFCSA-N
XLogP3.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one with MolForge

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Related Compounds

1-(4-ethyl-1,4-diazepan-1-yl)-4-(3-fluoro-4-methoxyphenyl)butan-1-one
CID 71974001
1-[4-(3-fluoro-4-methoxyphenyl)butanoyl]-6-methylpiperidine-3-carboxamide
CID 71974024
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119373451
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119373450
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 51275806
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 75405723
1-(3-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119377862
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119635594
1-(3-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119377861
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 120743672
1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 55617869
3-(3-fluoro-4-methoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119543300

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one?
The IUPAC name of 1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one (CID 97016217) is 1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one?
The canonical SMILES for 1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one is COc1ccc(CCCC(=O)N2C[C@H]3CC=CC[C@@H]3C2)cc1F.
What is the InChIKey of 1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one?
The InChIKey is LDGOMIWNQWPFTE-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H24FNO2/c1-23-18-10-9-14(11-17(18)20)5-4-8-19(22)21-12-15-6-2-3-7-16(15)13-21/h2-3,9-11,15-16H,4-8,12-13H2,1H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one?
1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one has a molecular weight of 317.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-(3-fluoro-4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 97016217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).