(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid

C20H26FN3O4 — CID 172912269

IUPAC(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
SMILESCn1cc(CN2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)cn1.O=CO
InChIInChI=1S/C19H24FN3O2.CH2O2/c1-22-9-13(8-21-22)10-23-11-14-6-18(24)19(7-15(14)12-23)25-17-4-2-16(20)3-5-17;2-1-3/h2-5,8-9,14-15,18-19,24H,6-7,10-12H2,1H3;1H,(H,2,3)/t14-,15+,18+,19+;/m0./s1
InChIKeyDBLDLCPNYBDEFV-GSYFTSATSA-N
MW391.44 g/mol
LogP1.91
Rot. Bonds4

About (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid

(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid (PubChem CID 172912269) has the molecular formula C20H26FN3O4 and a molecular weight of 391.44 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
PubChem CID172912269
Molecular FormulaC20H26FN3O4
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
SMILESCn1cc(CN2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)cn1.O=CO
InChIInChI=1S/C19H24FN3O2.CH2O2/c1-22-9-13(8-21-22)10-23-11-14-6-18(24)19(7-15(14)12-23)25-17-4-2-16(20)3-5-17;2-1-3/h2-5,8-9,14-15,18-19,24H,6-7,10-12H2,1H3;1H,(H,2,3)/t14-,15+,18+,19+;/m0./s1
InChIKeyDBLDLCPNYBDEFV-GSYFTSATSA-N
XLogP1.91
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid with MolForge

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Related Compounds

(3R,4R)-4-(3-fluorophenoxy)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 175654918
(3aR,5R,6R,7aS)-2-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172667313
(3aR,5R,6R,7aS)-2-(5-ethylpyrimidin-2-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172668358
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(2H-indazol-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172662212
3-[2-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1H-imidazol-2-one
CID 172671972
1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-ol
CID 63282120
1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one
CID 172672703
1-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 172668504
4-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]oxypyridine
CID 154830506
(3aR,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660803
(3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172911221
[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
CID 172665784

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The IUPAC name of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid (CID 172912269) is (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid is Cn1cc(CN2C[C@H]3C[C@@H](Oc4ccc(F)cc4)[C@H](O)C[C@H]3C2)cn1.O=CO.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
The InChIKey is DBLDLCPNYBDEFV-GSYFTSATSA-N. The full InChI is InChI=1S/C19H24FN3O2.CH2O2/c1-22-9-13(8-21-22)10-23-11-14-6-18(24)19(7-15(14)12-23)25-17-4-2-16(20)3-5-17;2-1-3/h2-5,8-9,14-15,18-19,24H,6-7,10-12H2,1H3;1H,(H,2,3)/t14-,15+,18+,19+;/m0./s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid?
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid has a molecular weight of 391.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid is sourced from PubChem (CID 172912269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).