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

C27H25FN2O4 — CID 54665546

IUPAC[(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)c2ccc3c(c2)OCO3)[C@H]1CO
InChIInChI=1S/C27H25FN2O4/c1-29-22-7-5-17(16-3-2-4-19(28)11-16)12-21(22)26-20(23(29)14-31)9-10-30(26)27(32)18-6-8-24-25(13-18)34-15-33-24/h2-8,11-13,20,23,26,31H,9-10,14-15H2,1H3/t20-,23-,26-/m1/s1
InChIKeyGRGSXQJASNVNJF-ROSOWXQZSA-N
MW460.51 g/mol
LogP4.24
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]-(1,3-benzodioxol-5-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]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 54665546) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 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]-(1,3-benzodioxol-5-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]-(1,3-benzodioxol-5-yl)methanone
PubChem CID54665546
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
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]-(1,3-benzodioxol-5-yl)methanone
SMILESCN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)c2ccc3c(c2)OCO3)[C@H]1CO
InChIInChI=1S/C27H25FN2O4/c1-29-22-7-5-17(16-3-2-4-19(28)11-16)12-21(22)26-20(23(29)14-31)9-10-30(26)27(32)18-6-8-24-25(13-18)34-15-33-24/h2-8,11-13,20,23,26,31H,9-10,14-15H2,1H3/t20-,23-,26-/m1/s1
InChIKeyGRGSXQJASNVNJF-ROSOWXQZSA-N
XLogP4.24
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone
CID 54665890
[(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
3-[(3aS,4S,9bR)-4-(hydroxymethyl)-5-methyl-1-(pyridine-4-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54665526
[(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone
CID 134829704
3-[(3aS,4S,9bS)-1-(1,3-benzodioxole-5-carbonyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54665229
[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(3-fluorophenyl)methanone
CID 134829827
(3aR,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
CID 54665829
1-[(3aR,4S,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-2-cyclopropylethanone
CID 71760232
4-[(3aS,4S,9bR)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]-N,N-dimethylbenzamide
CID 54666299

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]-(1,3-benzodioxol-5-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]-(1,3-benzodioxol-5-yl)methanone (CID 54665546) is [(3aS,4S,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(1,3-benzodioxol-5-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]-(1,3-benzodioxol-5-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]-(1,3-benzodioxol-5-yl)methanone is CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)c2ccc3c(c2)OCO3)[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]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is GRGSXQJASNVNJF-ROSOWXQZSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-29-22-7-5-17(16-3-2-4-19(28)11-16)12-21(22)26-20(23(29)14-31)9-10-30(26)27(32)18-6-8-24-25(13-18)34-15-33-24/h2-8,11-13,20,23,26,31H,9-10,14-15H2,1H3/t20-,23-,26-/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]-(1,3-benzodioxol-5-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]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 460.51 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 54665546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).