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

C26H25FN2O2 — CID 54666330

IUPAC1-[(3aS,4R,9bS)-8-(2-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(-c4ccccc4F)cc3[C@H]21
InChIInChI=1S/C26H25FN2O2/c27-22-9-5-4-8-19(22)18-10-11-23-21(15-18)26-20(24(16-30)28-23)12-13-29(26)25(31)14-17-6-2-1-3-7-17/h1-11,15,20,24,26,28,30H,12-14,16H2/t20-,24-,26-/m0/s1
InChIKeyIYIZTPMKRSYPHV-RJWMVNQGSA-N
MW416.50 g/mol
LogP4.41
Rot. Bonds4

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

1-[(3aS,4R,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone (PubChem CID 54666330) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[(3aS,4R,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3aS,4R,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
PubChem CID54666330
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Name1-[(3aS,4R,9bS)-8-(2-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(-c4ccccc4F)cc3[C@H]21
InChIInChI=1S/C26H25FN2O2/c27-22-9-5-4-8-19(22)18-10-11-23-21(15-18)26-20(24(16-30)28-23)12-13-29(26)25(31)14-17-6-2-1-3-7-17/h1-11,15,20,24,26,28,30H,12-14,16H2/t20-,24-,26-/m0/s1
InChIKeyIYIZTPMKRSYPHV-RJWMVNQGSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(3aS,4R,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone (CID 54666330) is 1-[(3aS,4R,9bS)-8-(2-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-[(3aS,4R,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3aS,4R,9bS)-8-(2-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(-c4ccccc4F)cc3[C@H]21.
What is the InChIKey of 1-[(3aS,4R,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
The InChIKey is IYIZTPMKRSYPHV-RJWMVNQGSA-N. The full InChI is InChI=1S/C26H25FN2O2/c27-22-9-5-4-8-19(22)18-10-11-23-21(15-18)26-20(24(16-30)28-23)12-13-29(26)25(31)14-17-6-2-1-3-7-17/h1-11,15,20,24,26,28,30H,12-14,16H2/t20-,24-,26-/m0/s1.
What are the key properties of 1-[(3aS,4R,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
1-[(3aS,4R,9bS)-8-(2-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-[(3aS,4R,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone is sourced from PubChem (CID 54666330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).