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

C25H29FN2O3 — CID 54664906

IUPAC[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone
SMILESCN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)C2CCOCC2)[C@H]1CO
InChIInChI=1S/C25H29FN2O3/c1-27-22-6-5-18(17-3-2-4-19(26)13-17)14-21(22)24-20(23(27)15-29)7-10-28(24)25(30)16-8-11-31-12-9-16/h2-6,13-14,16,20,23-24,29H,7-12,15H2,1H3/t20-,23-,24-/m1/s1
InChIKeyCQFOTEJANFUFPP-AGILITTLSA-N
MW424.52 g/mol
LogP3.62
Rot. Bonds3

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

[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone (PubChem CID 54664906) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is [(3aS,4S,9bR)-8-(3-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[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone
PubChem CID54664906
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone
SMILESCN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)C2CCOCC2)[C@H]1CO
InChIInChI=1S/C25H29FN2O3/c1-27-22-6-5-18(17-3-2-4-19(26)13-17)14-21(22)24-20(23(27)15-29)7-10-28(24)25(30)16-8-11-31-12-9-16/h2-6,13-14,16,20,23-24,29H,7-12,15H2,1H3/t20-,23-,24-/m1/s1
InChIKeyCQFOTEJANFUFPP-AGILITTLSA-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 [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bR)-8-(3-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 [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone (CID 54664906) is [(3aS,4S,9bR)-8-(3-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 [(3aS,4S,9bR)-8-(3-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 [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone is CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)C2CCOCC2)[C@H]1CO.
What is the InChIKey of [(3aS,4S,9bR)-8-(3-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 CQFOTEJANFUFPP-AGILITTLSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-27-22-6-5-18(17-3-2-4-19(26)13-17)14-21(22)24-20(23(27)15-29)7-10-28(24)25(30)16-8-11-31-12-9-16/h2-6,13-14,16,20,23-24,29H,7-12,15H2,1H3/t20-,23-,24-/m1/s1.
What are the key properties of [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone?
[(3aS,4S,9bR)-8-(3-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 [(3aS,4S,9bR)-8-(3-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 54664906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).