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

C25H25FN2O2 — CID 54664866

IUPAC[(3aR,4R,9bR)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4cccc(F)c4)cc3[C@@H]21
InChIInChI=1S/C25H25FN2O2/c26-19-6-1-3-16(13-19)7-8-17-9-10-22-21(14-17)24-20(23(15-29)27-22)11-12-28(24)25(30)18-4-2-5-18/h1,3,6,9-10,13-14,18,20,23-24,27,29H,2,4-5,11-12,15H2/t20-,23+,24-/m1/s1
InChIKeyKGLZMHKBWIWKBY-FGCOXFRFSA-N
MW404.49 g/mol
LogP3.70
Rot. Bonds2

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

[(3aR,4R,9bR)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone (PubChem CID 54664866) has the molecular formula C25H25FN2O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is [(3aR,4R,9bR)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(3aR,4R,9bR)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone
PubChem CID54664866
Molecular FormulaC25H25FN2O2
Molecular Weight404.49 g/mol
Exact Mass404.19
IUPAC Name[(3aR,4R,9bR)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4cccc(F)c4)cc3[C@@H]21
InChIInChI=1S/C25H25FN2O2/c26-19-6-1-3-16(13-19)7-8-17-9-10-22-21(14-17)24-20(23(15-29)27-22)11-12-28(24)25(30)18-4-2-5-18/h1,3,6,9-10,13-14,18,20,23-24,27,29H,2,4-5,11-12,15H2/t20-,23+,24-/m1/s1
InChIKeyKGLZMHKBWIWKBY-FGCOXFRFSA-N
XLogP3.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bR)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone?
The IUPAC name of [(3aR,4R,9bR)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone (CID 54664866) is [(3aR,4R,9bR)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [(3aR,4R,9bR)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [(3aR,4R,9bR)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone is O=C(C1CCC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4cccc(F)c4)cc3[C@@H]21.
What is the InChIKey of [(3aR,4R,9bR)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone?
The InChIKey is KGLZMHKBWIWKBY-FGCOXFRFSA-N. The full InChI is InChI=1S/C25H25FN2O2/c26-19-6-1-3-16(13-19)7-8-17-9-10-22-21(14-17)24-20(23(15-29)27-22)11-12-28(24)25(30)18-4-2-5-18/h1,3,6,9-10,13-14,18,20,23-24,27,29H,2,4-5,11-12,15H2/t20-,23+,24-/m1/s1.
What are the key properties of [(3aR,4R,9bR)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone?
[(3aR,4R,9bR)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone has a molecular weight of 404.49 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9bR)-8-[2-(3-fluorophenyl)ethynyl]-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 54664866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).