[(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

C25H25FN2O — CID 54666289

IUPAC[(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESOC[C@H]1Nc2ccc(-c3ccccc3)cc2[C@H]2[C@@H]1CCN2Cc1ccc(F)cc1
InChIInChI=1S/C25H25FN2O/c26-20-9-6-17(7-10-20)15-28-13-12-21-24(16-29)27-23-11-8-19(14-22(23)25(21)28)18-4-2-1-3-5-18/h1-11,14,21,24-25,27,29H,12-13,15-16H2/t21-,24-,25-/m1/s1
InChIKeyWREHTNPVNDWWAK-NQHRYMMQSA-N
MW388.49 g/mol
LogP4.84
Rot. Bonds4

About [(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54666289) has the molecular formula C25H25FN2O and a molecular weight of 388.49 g/mol. Its IUPAC name is [(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54666289
Molecular FormulaC25H25FN2O
Molecular Weight388.49 g/mol
Exact Mass388.20
IUPAC Name[(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESOC[C@H]1Nc2ccc(-c3ccccc3)cc2[C@H]2[C@@H]1CCN2Cc1ccc(F)cc1
InChIInChI=1S/C25H25FN2O/c26-20-9-6-17(7-10-20)15-28-13-12-21-24(16-29)27-23-11-8-19(14-22(23)25(21)28)18-4-2-1-3-5-18/h1-11,14,21,24-25,27,29H,12-13,15-16H2/t21-,24-,25-/m1/s1
InChIKeyWREHTNPVNDWWAK-NQHRYMMQSA-N
XLogP4.84
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54666289) is [(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is OC[C@H]1Nc2ccc(-c3ccccc3)cc2[C@H]2[C@@H]1CCN2Cc1ccc(F)cc1.
What is the InChIKey of [(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is WREHTNPVNDWWAK-NQHRYMMQSA-N. The full InChI is InChI=1S/C25H25FN2O/c26-20-9-6-17(7-10-20)15-28-13-12-21-24(16-29)27-23-11-8-19(14-22(23)25(21)28)18-4-2-1-3-5-18/h1-11,14,21,24-25,27,29H,12-13,15-16H2/t21-,24-,25-/m1/s1.
What are the key properties of [(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 388.49 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9bR)-1-[(4-fluorophenyl)methyl]-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54666289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).