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

C26H25FN2O2 — CID 54666329

IUPAC1-[(3aR,4S,9bR)-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-/m1/s1
InChIKeyIYIZTPMKRSYPHV-OLLUBJOZSA-N
MW416.50 g/mol
LogP4.41
Rot. Bonds4

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

1-[(3aR,4S,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone (PubChem CID 54666329) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[(3aR,4S,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3aR,4S,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
PubChem CID54666329
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Name1-[(3aR,4S,9bR)-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-/m1/s1
InChIKeyIYIZTPMKRSYPHV-OLLUBJOZSA-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,4S,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone with MolForge

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Related Compounds

N-[2-[(4aS,9bS)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]-3-hydroxy-2-phenylpropanamide
CID 44299436
5-{2-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-1-hydroxy-ethyl}-1,3-dihydro-indol-2-one
CID 14580202
4-[(3aR,4R,9bR)-1-(2-fluorobenzoyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54666085
[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-oxanyl)methanone
CID 54664906
1-[(3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-methoxyethanone
CID 54664927
[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone
CID 54665037
1-[(3aR,4S,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone
CID 54665121
1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]propan-1-one
CID 54665306
1-[(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54665589
[(3aR,4R,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
CID 54665627
[(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
1-[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]ethanone
CID 54665642

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,9bR)-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-[(3aR,4S,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone (CID 54666329) is 1-[(3aR,4S,9bR)-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-[(3aR,4S,9bR)-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-[(3aR,4S,9bR)-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-[(3aR,4S,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
The InChIKey is IYIZTPMKRSYPHV-OLLUBJOZSA-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-/m1/s1.
What are the key properties of 1-[(3aR,4S,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone?
1-[(3aR,4S,9bR)-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-[(3aR,4S,9bR)-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 54666329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).