(3aS,4S,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C22H30FN3O — CID 163312133

IUPAC(3aS,4S,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@]1(O)CCC[C@H]2CN(Cc3cc(F)ccc3-n3nc(C)cc3C)C[C@H]21
InChIInChI=1S/C22H30FN3O/c1-4-22(27)9-5-6-17-12-25(14-20(17)22)13-18-11-19(23)7-8-21(18)26-16(3)10-15(2)24-26/h7-8,10-11,17,20,27H,4-6,9,12-14H2,1-3H3/t17-,20+,22-/m0/s1
InChIKeyGZRXBWXURNXNFZ-WEYGHZABSA-N
MW371.50 g/mol
LogP4.00
Rot. Bonds4

About (3aS,4S,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aS,4S,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 163312133) has the molecular formula C22H30FN3O and a molecular weight of 371.50 g/mol. Its IUPAC name is (3aS,4S,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID163312133
Molecular FormulaC22H30FN3O
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC Name(3aS,4S,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@]1(O)CCC[C@H]2CN(Cc3cc(F)ccc3-n3nc(C)cc3C)C[C@H]21
InChIInChI=1S/C22H30FN3O/c1-4-22(27)9-5-6-17-12-25(14-20(17)22)13-18-11-19(23)7-8-21(18)26-16(3)10-15(2)24-26/h7-8,10-11,17,20,27H,4-6,9,12-14H2,1-3H3/t17-,20+,22-/m0/s1
InChIKeyGZRXBWXURNXNFZ-WEYGHZABSA-N
XLogP4.00
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aS,4S,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 163312133) is (3aS,4S,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aS,4S,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aS,4S,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CC[C@]1(O)CCC[C@H]2CN(Cc3cc(F)ccc3-n3nc(C)cc3C)C[C@H]21.
What is the InChIKey of (3aS,4S,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is GZRXBWXURNXNFZ-WEYGHZABSA-N. The full InChI is InChI=1S/C22H30FN3O/c1-4-22(27)9-5-6-17-12-25(14-20(17)22)13-18-11-19(23)7-8-21(18)26-16(3)10-15(2)24-26/h7-8,10-11,17,20,27H,4-6,9,12-14H2,1-3H3/t17-,20+,22-/m0/s1.
What are the key properties of (3aS,4S,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aS,4S,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 371.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 163312133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).