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

C27H23FN2O2 — CID 54666225

IUPAC[(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@@H]21
InChIInChI=1S/C27H23FN2O2/c28-23-9-5-4-6-19(23)12-10-18-11-13-24-22(16-18)26-21(25(17-31)29-24)14-15-30(26)27(32)20-7-2-1-3-8-20/h1-9,11,13,16,21,25-26,29,31H,14-15,17H2/t21-,25-,26-/m1/s1
InChIKeyOHYIHDQBOUYLLW-LPPUWEFUSA-N
MW426.49 g/mol
LogP4.22
Rot. Bonds2

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

[(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone (PubChem CID 54666225) has the molecular formula C27H23FN2O2 and a molecular weight of 426.49 g/mol. Its IUPAC name is [(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone
PubChem CID54666225
Molecular FormulaC27H23FN2O2
Molecular Weight426.49 g/mol
Exact Mass426.17
IUPAC Name[(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@@H]21
InChIInChI=1S/C27H23FN2O2/c28-23-9-5-4-6-19(23)12-10-18-11-13-24-22(16-18)26-21(25(17-31)29-24)14-15-30(26)27(32)20-7-2-1-3-8-20/h1-9,11,13,16,21,25-26,29,31H,14-15,17H2/t21-,25-,26-/m1/s1
InChIKeyOHYIHDQBOUYLLW-LPPUWEFUSA-N
XLogP4.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

[(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone
CID 54665911
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone
CID 54666129
[(3aR,4S,9bR)-4-(hydroxymethyl)-8-(2-phenylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 54665221
[(3aS,4R,9bS)-8-[2-(2-fluorophenyl)ethynyl]-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 134829629
[(3aS,4S,9bS)-8-[2-(2-fluorophenyl)ethynyl]-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666076
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-4-ylmethanone
CID 54665385
1-[(3aS,4S,9bS)-8-[2-(4-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone
CID 54664947
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(2-pyridin-3-ylethynyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
CID 54665321
[(3aS,4S,9bS)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone
CID 54665254
(3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid
CID 139432917
1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666187
1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
CID 54665076

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone?
The IUPAC name of [(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone (CID 54666225) is [(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone?
The canonical SMILES for [(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@@H]21.
What is the InChIKey of [(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone?
The InChIKey is OHYIHDQBOUYLLW-LPPUWEFUSA-N. The full InChI is InChI=1S/C27H23FN2O2/c28-23-9-5-4-6-19(23)12-10-18-11-13-24-22(16-18)26-21(25(17-31)29-24)14-15-30(26)27(32)20-7-2-1-3-8-20/h1-9,11,13,16,21,25-26,29,31H,14-15,17H2/t21-,25-,26-/m1/s1.
What are the key properties of [(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone?
[(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone has a molecular weight of 426.49 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9bR)-8-[2-(2-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-phenylmethanone is sourced from PubChem (CID 54666225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).