[(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone

C24H23FN4O2 — CID 134829710

About [(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone

[(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 134829710) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is [(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

• Compound Name: [(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone
• PubChem CID: 134829710
• Molecular Formula: C24H23FN4O2
• Molecular Weight: 418.47 g/mol
• Exact Mass: 418.18
• IUPAC Name: [(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone
• SMILES: CN1c2ccc(-c3cccc(F)c3)cc2[C@@H]2[C@@H](CCN2C(=O)c2cnccn2)[C@@H]1CO
• InChI: InChI=1S/C24H23FN4O2/c1-28-21-6-5-16(15-3-2-4-17(25)11-15)12-19(21)23-18(22(28)14-30)7-10-29(23)24(31)20-13-26-8-9-27-20/h2-6,8-9,11-13,18,22-23,30H,7,10,14H2,1H3/t18-,22-,23-/m0/s1
• InChIKey: KEUIPYNAVGFAPO-TZYHBYERSA-N
• XLogP: 3.30
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.47
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone?

The IUPAC name of [(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone (CID 134829710) is [(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone.

What is the SMILES notation for [(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone?

The canonical SMILES for [(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone is CN1c2ccc(-c3cccc(F)c3)cc2[C@@H]2[C@@H](CCN2C(=O)c2cnccn2)[C@@H]1CO.

What is the InChIKey of [(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone?

The InChIKey is KEUIPYNAVGFAPO-TZYHBYERSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-28-21-6-5-16(15-3-2-4-17(25)11-15)12-19(21)23-18(22(28)14-30)7-10-29(23)24(31)20-13-26-8-9-27-20/h2-6,8-9,11-13,18,22-23,30H,7,10,14H2,1H3/t18-,22-,23-/m0/s1.

What are the key properties of [(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone?

[(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 418.47 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 134829710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).