(3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid

C19H19FN2O3 — CID 139432917

IUPAC(3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H]2[C@H]1c1cc(-c3cccc(F)c3)ccc1N[C@@H]2CO
InChIInChI=1S/C19H19FN2O3/c20-13-3-1-2-11(8-13)12-4-5-16-15(9-12)18-14(17(10-23)21-16)6-7-22(18)19(24)25/h1-5,8-9,14,17-18,21,23H,6-7,10H2,(H,24,25)/t14-,17+,18-/m0/s1
InChIKeyXXTPEXQQNLNRTH-QGTPRVQTSA-N
MW342.37 g/mol
LogP3.32
Rot. Bonds2

About (3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid

(3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid (PubChem CID 139432917) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is (3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid
PubChem CID139432917
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Name(3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H]2[C@H]1c1cc(-c3cccc(F)c3)ccc1N[C@@H]2CO
InChIInChI=1S/C19H19FN2O3/c20-13-3-1-2-11(8-13)12-4-5-16-15(9-12)18-14(17(10-23)21-16)6-7-22(18)19(24)25/h1-5,8-9,14,17-18,21,23H,6-7,10H2,(H,24,25)/t14-,17+,18-/m0/s1
InChIKeyXXTPEXQQNLNRTH-QGTPRVQTSA-N
XLogP3.32
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid with MolForge

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Related Compounds

1-[(3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666036
[(3aS,4R,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(oxan-4-yl)methanone
CID 54665062
1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]propan-1-one
CID 54665710
1-[(3aS,4R,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone
CID 54666187
1-[(3aR,4S,9bR)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
CID 54665076
1-[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
CID 54665075
1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone
CID 54665497
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone
CID 54665562
4-[(3aR,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54666248
4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54665632
[(3aR,4R,9bR)-1-(2-fluorophenyl)sulfonyl-8-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666232
[(3aS,4S,9bS)-8-(cyclohexen-1-yl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone
CID 54665254

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid?
The IUPAC name of (3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid (CID 139432917) is (3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid.
What is the SMILES notation for (3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid?
The canonical SMILES for (3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid is O=C(O)N1CC[C@@H]2[C@H]1c1cc(-c3cccc(F)c3)ccc1N[C@@H]2CO.
What is the InChIKey of (3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid?
The InChIKey is XXTPEXQQNLNRTH-QGTPRVQTSA-N. The full InChI is InChI=1S/C19H19FN2O3/c20-13-3-1-2-11(8-13)12-4-5-16-15(9-12)18-14(17(10-23)21-16)6-7-22(18)19(24)25/h1-5,8-9,14,17-18,21,23H,6-7,10H2,(H,24,25)/t14-,17+,18-/m0/s1.
What are the key properties of (3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid?
(3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid has a molecular weight of 342.37 g/mol, XLogP of 3.32, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-8-(3-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid is sourced from PubChem (CID 139432917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).