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

C25H24FN3O2 — CID 54665721

IUPAC[(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
SMILESCN1c2ccc(-c3ccccc3F)cc2[C@H]2[C@H](CCN2C(=O)c2ccccn2)[C@@H]1CO
InChIInChI=1S/C25H24FN3O2/c1-28-22-10-9-16(17-6-2-3-7-20(17)26)14-19(22)24-18(23(28)15-30)11-13-29(24)25(31)21-8-4-5-12-27-21/h2-10,12,14,18,23-24,30H,11,13,15H2,1H3/t18-,23+,24-/m1/s1
InChIKeyPSHIFIWLVUIOGD-PUZWTLIVSA-N
MW417.48 g/mol
LogP3.90
Rot. Bonds3

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

[(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone (PubChem CID 54665721) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is [(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
PubChem CID54665721
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name[(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
SMILESCN1c2ccc(-c3ccccc3F)cc2[C@H]2[C@H](CCN2C(=O)c2ccccn2)[C@@H]1CO
InChIInChI=1S/C25H24FN3O2/c1-28-22-10-9-16(17-6-2-3-7-20(17)26)14-19(22)24-18(23(28)15-30)11-13-29(24)25(31)21-8-4-5-12-27-21/h2-10,12,14,18,23-24,30H,11,13,15H2,1H3/t18-,23+,24-/m1/s1
InChIKeyPSHIFIWLVUIOGD-PUZWTLIVSA-N
XLogP3.90
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

1-[(3aR,4S,9bS)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone
CID 134829725
[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
CID 134829893
(3aR,4R,9bS)-8-(2-fluorophenyl)-N-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
CID 54665887
[(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
[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(2-fluorophenyl)methanone
CID 54666141
1-[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-pyridin-2-ylethanone
CID 54665610
[(3aS,4R,9bS)-8-(2-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665826
[(3aR,4R,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
CID 54666261
[(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
CID 134829866
[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
CID 134829800
[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone
CID 54665890
1-[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
CID 54665731

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone (CID 54665721) is [(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone is CN1c2ccc(-c3ccccc3F)cc2[C@H]2[C@H](CCN2C(=O)c2ccccn2)[C@@H]1CO.
What is the InChIKey of [(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is PSHIFIWLVUIOGD-PUZWTLIVSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-28-22-10-9-16(17-6-2-3-7-20(17)26)14-19(22)24-18(23(28)15-30)11-13-29(24)25(31)21-8-4-5-12-27-21/h2-10,12,14,18,23-24,30H,11,13,15H2,1H3/t18-,23+,24-/m1/s1.
What are the key properties of [(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone?
[(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 417.48 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,9bR)-8-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 54665721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).