(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

C26H25F2N3O2 — CID 54665887

IUPAC(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
SMILESCN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2ccc(F)cc2)[C@@H]1CO
InChIInChI=1S/C26H25F2N3O2/c1-30-23-11-6-16(19-4-2-3-5-22(19)28)14-21(23)25-20(24(30)15-32)12-13-31(25)26(33)29-18-9-7-17(27)8-10-18/h2-11,14,20,24-25,32H,12-13,15H2,1H3,(H,29,33)/t20-,24-,25-/m0/s1
InChIKeyHXSDPFUHIHZKJD-OPXMRZJTSA-N
MW449.50 g/mol
LogP5.04
Rot. Bonds3

About (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

(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 (PubChem CID 54665887) has the molecular formula C26H25F2N3O2 and a molecular weight of 449.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54665887
Molecular FormulaC26H25F2N3O2
Molecular Weight449.50 g/mol
Exact Mass449.19
IUPAC Name(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
SMILESCN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2ccc(F)cc2)[C@@H]1CO
InChIInChI=1S/C26H25F2N3O2/c1-30-23-11-6-16(19-4-2-3-5-22(19)28)14-21(23)25-20(24(30)15-32)12-13-31(25)26(33)29-18-9-7-17(27)8-10-18/h2-11,14,20,24-25,32H,12-13,15H2,1H3,(H,29,33)/t20-,24-,25-/m0/s1
InChIKeyHXSDPFUHIHZKJD-OPXMRZJTSA-N
XLogP5.04
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2ccc(F)cc2)[C@@H]1CO.
What is the InChIKey of (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?
The InChIKey is HXSDPFUHIHZKJD-OPXMRZJTSA-N. The full InChI is InChI=1S/C26H25F2N3O2/c1-30-23-11-6-16(19-4-2-3-5-22(19)28)14-21(23)25-20(24(30)15-32)12-13-31(25)26(33)29-18-9-7-17(27)8-10-18/h2-11,14,20,24-25,32H,12-13,15H2,1H3,(H,29,33)/t20-,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.50 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54665887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).