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

C25H22F2N2O2 — CID 54665629

IUPAC[(3aR,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21
InChIInChI=1S/C25H22F2N2O2/c26-18-5-1-3-15(11-18)16-7-8-22-21(13-16)24-20(23(14-30)28-22)9-10-29(24)25(31)17-4-2-6-19(27)12-17/h1-8,11-13,20,23-24,28,30H,9-10,14H2/t20-,23-,24-/m1/s1
InChIKeyRHJILHMKDZKQLE-AGILITTLSA-N
MW420.46 g/mol
LogP4.62
Rot. Bonds3

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

[(3aR,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 54665629) has the molecular formula C25H22F2N2O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is [(3aR,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aR,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
PubChem CID54665629
Molecular FormulaC25H22F2N2O2
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name[(3aR,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4cccc(F)c4)cc3[C@@H]21
InChIInChI=1S/C25H22F2N2O2/c26-18-5-1-3-15(11-18)16-7-8-22-21(13-16)24-20(23(14-30)28-22)9-10-29(24)25(31)17-4-2-6-19(27)12-17/h1-8,11-13,20,23-24,28,30H,9-10,14H2/t20-,23-,24-/m1/s1
InChIKeyRHJILHMKDZKQLE-AGILITTLSA-N
XLogP4.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [(3aR,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone (CID 54665629) is [(3aR,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [(3aR,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [(3aR,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CC[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)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is RHJILHMKDZKQLE-AGILITTLSA-N. The full InChI is InChI=1S/C25H22F2N2O2/c26-18-5-1-3-15(11-18)16-7-8-22-21(13-16)24-20(23(14-30)28-22)9-10-29(24)25(31)17-4-2-6-19(27)12-17/h1-8,11-13,20,23-24,28,30H,9-10,14H2/t20-,23-,24-/m1/s1.
What are the key properties of [(3aR,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone?
[(3aR,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 420.46 g/mol, XLogP of 4.62, 3 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)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 54665629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).