(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

C23H30FN3O — CID 154812935

IUPAC(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCc1cnn([C@H]2C[C@H]3CN(Cc4cccc(F)c4)C[C@H]3C[C@@H]2OCC2CC2)c1
InChIInChI=1S/C23H30FN3O/c1-16-10-25-27(11-16)22-8-19-13-26(12-18-3-2-4-21(24)7-18)14-20(19)9-23(22)28-15-17-5-6-17/h2-4,7,10-11,17,19-20,22-23H,5-6,8-9,12-15H2,1H3/t19-,20+,22-,23-/m0/s1
InChIKeyBGLDKQYGOJFAMI-MQFRRQCYSA-N
MW383.51 g/mol
LogP4.21
Rot. Bonds6

About (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154812935) has the molecular formula C23H30FN3O and a molecular weight of 383.51 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154812935
Molecular FormulaC23H30FN3O
Molecular Weight383.51 g/mol
Exact Mass383.24
IUPAC Name(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCc1cnn([C@H]2C[C@H]3CN(Cc4cccc(F)c4)C[C@H]3C[C@@H]2OCC2CC2)c1
InChIInChI=1S/C23H30FN3O/c1-16-10-25-27(11-16)22-8-19-13-26(12-18-3-2-4-21(24)7-18)14-20(19)9-23(22)28-15-17-5-6-17/h2-4,7,10-11,17,19-20,22-23H,5-6,8-9,12-15H2,1H3/t19-,20+,22-,23-/m0/s1
InChIKeyBGLDKQYGOJFAMI-MQFRRQCYSA-N
XLogP4.21
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Related Compounds

(3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812976
(3aS,5S,6S,7aR)-2-(cyclopentylmethyl)-5-methoxy-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812962
2-[[(3aS,5S,6S,7aR)-6-(4-methylpyrazol-1-yl)-2-(thiophen-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]-N,N-dimethylacetamide
CID 154812896
5-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131658032
2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131662432
(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(4-methylphenyl)triazol-1-yl]-2-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 176503600
(3aS,5S,6S,7aR)-5-(2-fluorophenoxy)-2-[(3-fluorophenyl)methyl]-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 171156176
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone
CID 176505645
3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 171523193
1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 131656654
4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 124834944
1-[(3aR,5S,6S,7aS)-2-[(3-fluorophenyl)methyl]-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylbenzimidazole
CID 171156083

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154812935) is (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is Cc1cnn([C@H]2C[C@H]3CN(Cc4cccc(F)c4)C[C@H]3C[C@@H]2OCC2CC2)c1.
What is the InChIKey of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is BGLDKQYGOJFAMI-MQFRRQCYSA-N. The full InChI is InChI=1S/C23H30FN3O/c1-16-10-25-27(11-16)22-8-19-13-26(12-18-3-2-4-21(24)7-18)14-20(19)9-23(22)28-15-17-5-6-17/h2-4,7,10-11,17,19-20,22-23H,5-6,8-9,12-15H2,1H3/t19-,20+,22-,23-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 383.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-2-[(3-fluorophenyl)methyl]-6-(4-methylpyrazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154812935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).