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

C25H29FN2O3 — CID 54665900

IUPAC[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone
SMILESCN1c2ccc(-c3ccc(F)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)[C@@H]1CO
InChIInChI=1S/C25H29FN2O3/c1-27-22-7-4-18(16-2-5-19(26)6-3-16)14-21(22)24-20(23(27)15-29)8-11-28(24)25(30)17-9-12-31-13-10-17/h2-7,14,17,20,23-24,29H,8-13,15H2,1H3/t20-,23-,24-/m0/s1
InChIKeyUOYXNQGGSNDUET-OYDLWJJNSA-N
MW424.52 g/mol
LogP3.62
Rot. Bonds3

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

[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone (PubChem CID 54665900) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is [(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone
PubChem CID54665900
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone
SMILESCN1c2ccc(-c3ccc(F)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)[C@@H]1CO
InChIInChI=1S/C25H29FN2O3/c1-27-22-7-4-18(16-2-5-19(26)6-3-16)14-21(22)24-20(23(27)15-29)8-11-28(24)25(30)17-9-12-31-13-10-17/h2-7,14,17,20,23-24,29H,8-13,15H2,1H3/t20-,23-,24-/m0/s1
InChIKeyUOYXNQGGSNDUET-OYDLWJJNSA-N
XLogP3.62
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone (CID 54665900) is [(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone is CN1c2ccc(-c3ccc(F)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)[C@@H]1CO.
What is the InChIKey of [(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is UOYXNQGGSNDUET-OYDLWJJNSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-27-22-7-4-18(16-2-5-19(26)6-3-16)14-21(22)24-20(23(27)15-29)8-11-28(24)25(30)17-9-12-31-13-10-17/h2-7,14,17,20,23-24,29H,8-13,15H2,1H3/t20-,23-,24-/m0/s1.
What are the key properties of [(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone?
[(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 424.52 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 54665900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).