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

C26H25FN2O2 — CID 54665234

IUPAC1-[(3aR,4R,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21
InChIInChI=1S/C26H25FN2O2/c27-20-9-6-18(7-10-20)19-8-11-23-22(15-19)26-21(24(16-30)28-23)12-13-29(26)25(31)14-17-4-2-1-3-5-17/h1-11,15,21,24,26,28,30H,12-14,16H2/t21-,24+,26-/m1/s1
InChIKeyNODNRZMCCGMLDV-LJGDZFJRSA-N
MW416.50 g/mol
LogP4.41
Rot. Bonds4

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

1-[(3aR,4R,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone (PubChem CID 54665234) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[(3aR,4R,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3aR,4R,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
PubChem CID54665234
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Name1-[(3aR,4R,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21
InChIInChI=1S/C26H25FN2O2/c27-20-9-6-18(7-10-20)19-8-11-23-22(15-19)26-21(24(16-30)28-23)12-13-29(26)25(31)14-17-4-2-1-3-5-17/h1-11,15,21,24,26,28,30H,12-14,16H2/t21-,24+,26-/m1/s1
InChIKeyNODNRZMCCGMLDV-LJGDZFJRSA-N
XLogP4.41
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(3aR,4R,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone (CID 54665234) is 1-[(3aR,4R,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3aR,4R,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3aR,4R,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21.
What is the InChIKey of 1-[(3aR,4R,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
The InChIKey is NODNRZMCCGMLDV-LJGDZFJRSA-N. The full InChI is InChI=1S/C26H25FN2O2/c27-20-9-6-18(7-10-20)19-8-11-23-22(15-19)26-21(24(16-30)28-23)12-13-29(26)25(31)14-17-4-2-1-3-5-17/h1-11,15,21,24,26,28,30H,12-14,16H2/t21-,24+,26-/m1/s1.
What are the key properties of 1-[(3aR,4R,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
1-[(3aR,4R,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone has a molecular weight of 416.50 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone is sourced from PubChem (CID 54665234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).