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

C26H27FN2O2 — CID 54665142

IUPAC[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccccc1CN1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21
InChIInChI=1S/C26H27FN2O2/c1-31-25-8-3-2-5-19(25)15-29-12-11-21-24(16-30)28-23-10-9-18(14-22(23)26(21)29)17-6-4-7-20(27)13-17/h2-10,13-14,21,24,26,28,30H,11-12,15-16H2,1H3/t21-,24-,26-/m1/s1
InChIKeyLQFBZQYXVHLUGY-YMVVMYQSSA-N
MW418.51 g/mol
LogP4.85
Rot. Bonds5

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

[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54665142) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is [(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(2-methoxyphenyl)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-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54665142
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCOc1ccccc1CN1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21
InChIInChI=1S/C26H27FN2O2/c1-31-25-8-3-2-5-19(25)15-29-12-11-21-24(16-30)28-23-10-9-18(14-22(23)26(21)29)17-6-4-7-20(27)13-17/h2-10,13-14,21,24,26,28,30H,11-12,15-16H2,1H3/t21-,24-,26-/m1/s1
InChIKeyLQFBZQYXVHLUGY-YMVVMYQSSA-N
XLogP4.85
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(2-methoxyphenyl)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-[(2-methoxyphenyl)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-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54665142) is [(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(2-methoxyphenyl)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-[(2-methoxyphenyl)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-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is COc1ccccc1CN1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21.
What is the InChIKey of [(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is LQFBZQYXVHLUGY-YMVVMYQSSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-31-25-8-3-2-5-19(25)15-29-12-11-21-24(16-30)28-23-10-9-18(14-22(23)26(21)29)17-6-4-7-20(27)13-17/h2-10,13-14,21,24,26,28,30H,11-12,15-16H2,1H3/t21-,24-,26-/m1/s1.
What are the key properties of [(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 418.51 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54665142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).