[(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

C27H22F2N2O2 — CID 54665911

IUPAC[(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
SMILESO=C(c1ccccc1F)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@@H]21
InChIInChI=1S/C27H22F2N2O2/c28-22-7-3-1-5-18(22)11-9-17-10-12-24-21(15-17)26-20(25(16-32)30-24)13-14-31(26)27(33)19-6-2-4-8-23(19)29/h1-8,10,12,15,20,25-26,30,32H,13-14,16H2/t20-,25-,26-/m1/s1
InChIKeyHRLUQIICFQACSL-LIKDZFNVSA-N
MW444.48 g/mol
LogP4.35
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]-(2-fluorophenyl)methanone

[(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 (PubChem CID 54665911) has the molecular formula C27H22F2N2O2 and a molecular weight of 444.48 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]-(2-fluorophenyl)methanone.

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]-(2-fluorophenyl)methanone
PubChem CID54665911
Molecular FormulaC27H22F2N2O2
Molecular Weight444.48 g/mol
Exact Mass444.16
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]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@@H]21
InChIInChI=1S/C27H22F2N2O2/c28-22-7-3-1-5-18(22)11-9-17-10-12-24-21(15-17)26-20(25(16-32)30-24)13-14-31(26)27(33)19-6-2-4-8-23(19)29/h1-8,10,12,15,20,25-26,30,32H,13-14,16H2/t20-,25-,26-/m1/s1
InChIKeyHRLUQIICFQACSL-LIKDZFNVSA-N
XLogP4.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.35
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]-(2-fluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-phenylmethanone
CID 54666225
[(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
[(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
[(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
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)-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
(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
1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
CID 54665075
1-[(3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666036

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]-(2-fluorophenyl)methanone?
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]-(2-fluorophenyl)methanone (CID 54665911) is [(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.
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]-(2-fluorophenyl)methanone?
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]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)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]-(2-fluorophenyl)methanone?
The InChIKey is HRLUQIICFQACSL-LIKDZFNVSA-N. The full InChI is InChI=1S/C27H22F2N2O2/c28-22-7-3-1-5-18(22)11-9-17-10-12-24-21(15-17)26-20(25(16-32)30-24)13-14-31(26)27(33)19-6-2-4-8-23(19)29/h1-8,10,12,15,20,25-26,30,32H,13-14,16H2/t20-,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]-(2-fluorophenyl)methanone?
[(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 has a molecular weight of 444.48 g/mol, XLogP of 4.35, 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]-(2-fluorophenyl)methanone is sourced from PubChem (CID 54665911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).