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

C25H24F2N2O — CID 54666037

IUPAC[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESOC[C@H]1Nc2ccc(-c3cccc(F)c3)cc2[C@H]2[C@@H]1CCN2Cc1ccc(F)cc1
InChIInChI=1S/C25H24F2N2O/c26-19-7-4-16(5-8-19)14-29-11-10-21-24(15-30)28-23-9-6-18(13-22(23)25(21)29)17-2-1-3-20(27)12-17/h1-9,12-13,21,24-25,28,30H,10-11,14-15H2/t21-,24-,25-/m1/s1
InChIKeyPDTXHKBXSAOQMH-NQHRYMMQSA-N
MW406.48 g/mol
LogP4.98
Rot. Bonds4

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

[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54666037) has the molecular formula C25H24F2N2O and a molecular weight of 406.48 g/mol. Its IUPAC name is [(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54666037
Molecular FormulaC25H24F2N2O
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESOC[C@H]1Nc2ccc(-c3cccc(F)c3)cc2[C@H]2[C@@H]1CCN2Cc1ccc(F)cc1
InChIInChI=1S/C25H24F2N2O/c26-19-7-4-16(5-8-19)14-29-11-10-21-24(15-30)28-23-9-6-18(13-22(23)25(21)29)17-2-1-3-20(27)12-17/h1-9,12-13,21,24-25,28,30H,10-11,14-15H2/t21-,24-,25-/m1/s1
InChIKeyPDTXHKBXSAOQMH-NQHRYMMQSA-N
XLogP4.98
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-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)-8-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54666037) is [(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is OC[C@H]1Nc2ccc(-c3cccc(F)c3)cc2[C@H]2[C@@H]1CCN2Cc1ccc(F)cc1.
What is the InChIKey of [(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is PDTXHKBXSAOQMH-NQHRYMMQSA-N. The full InChI is InChI=1S/C25H24F2N2O/c26-19-7-4-16(5-8-19)14-29-11-10-21-24(15-30)28-23-9-6-18(13-22(23)25(21)29)17-2-1-3-20(27)12-17/h1-9,12-13,21,24-25,28,30H,10-11,14-15H2/t21-,24-,25-/m1/s1.
What are the key properties of [(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 406.48 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54666037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).