1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;formic acid

C22H31FN2O5 — CID 172912091

IUPAC1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;formic acid
SMILESCOc1ccc(CC(=O)N2C[C@H]3C[C@@H](N4CCCC4)[C@H](O)C[C@H]3C2)cc1F.O=CO
InChIInChI=1S/C21H29FN2O3.CH2O2/c1-27-20-5-4-14(8-17(20)22)9-21(26)24-12-15-10-18(23-6-2-3-7-23)19(25)11-16(15)13-24;2-1-3/h4-5,8,15-16,18-19,25H,2-3,6-7,9-13H2,1H3;1H,(H,2,3)/t15-,16+,18-,19-;/m1./s1
InChIKeyYVISARQLQUMDSL-LJBKODRFSA-N
MW422.50 g/mol
LogP1.77
Rot. Bonds4

About 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;formic acid

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;formic acid (PubChem CID 172912091) has the molecular formula C22H31FN2O5 and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;formic acid.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;formic acid
PubChem CID172912091
Molecular FormulaC22H31FN2O5
Molecular Weight422.50 g/mol
Exact Mass422.22
IUPAC Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;formic acid
SMILESCOc1ccc(CC(=O)N2C[C@H]3C[C@@H](N4CCCC4)[C@H](O)C[C@H]3C2)cc1F.O=CO
InChIInChI=1S/C21H29FN2O3.CH2O2/c1-27-20-5-4-14(8-17(20)22)9-21(26)24-12-15-10-18(23-6-2-3-7-23)19(25)11-16(15)13-24;2-1-3/h4-5,8,15-16,18-19,25H,2-3,6-7,9-13H2,1H3;1H,(H,2,3)/t15-,16+,18-,19-;/m1./s1
InChIKeyYVISARQLQUMDSL-LJBKODRFSA-N
XLogP1.77
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
1-[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 155873171
2-[1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidin-4-yl]acetic acid
CID 119178808
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone;formic acid
CID 172911109
(3aR,5R,6R,7aS)-2-[(3,4-difluorophenyl)methyl]-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655215
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 119634986
2-(3-fluoro-4-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538507
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanone
CID 172881402
2-(3-fluoro-4-methoxyphenyl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 98761453
(2R)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79035338
4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazine-2,6-dione
CID 66083020
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;formic acid?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;formic acid (CID 172912091) is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;formic acid.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;formic acid?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;formic acid is COc1ccc(CC(=O)N2C[C@H]3C[C@@H](N4CCCC4)[C@H](O)C[C@H]3C2)cc1F.O=CO.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;formic acid?
The InChIKey is YVISARQLQUMDSL-LJBKODRFSA-N. The full InChI is InChI=1S/C21H29FN2O3.CH2O2/c1-27-20-5-4-14(8-17(20)22)9-21(26)24-12-15-10-18(23-6-2-3-7-23)19(25)11-16(15)13-24;2-1-3/h4-5,8,15-16,18-19,25H,2-3,6-7,9-13H2,1H3;1H,(H,2,3)/t15-,16+,18-,19-;/m1./s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;formic acid?
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;formic acid has a molecular weight of 422.50 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;formic acid is sourced from PubChem (CID 172912091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).