4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile

C25H22FN3O3S — CID 54665632

IUPAC4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@H](CO)N3)cc1
InChIInChI=1S/C25H22FN3O3S/c26-19-2-1-3-20(13-19)33(31,32)29-11-10-21-24(15-30)28-23-9-8-18(12-22(23)25(21)29)17-6-4-16(14-27)5-7-17/h1-9,12-13,21,24-25,28,30H,10-11,15H2/t21-,24+,25-/m1/s1
InChIKeyJTYZDWRJVXEFOV-IEZKXTBUSA-N
MW463.53 g/mol
LogP3.90
Rot. Bonds4

About 4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile

4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile (PubChem CID 54665632) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
PubChem CID54665632
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@H](CO)N3)cc1
InChIInChI=1S/C25H22FN3O3S/c26-19-2-1-3-20(13-19)33(31,32)29-11-10-21-24(15-30)28-23-9-8-18(12-22(23)25(21)29)17-6-4-16(14-27)5-7-17/h1-9,12-13,21,24-25,28,30H,10-11,15H2/t21-,24+,25-/m1/s1
InChIKeyJTYZDWRJVXEFOV-IEZKXTBUSA-N
XLogP3.90
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The IUPAC name of 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) is 4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2cccc(F)c2)[C@H](CO)N3)cc1.
What is the InChIKey of 4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The InChIKey is JTYZDWRJVXEFOV-IEZKXTBUSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c26-19-2-1-3-20(13-19)33(31,32)29-11-10-21-24(15-30)28-23-9-8-18(12-22(23)25(21)29)17-6-4-16(14-27)5-7-17/h1-9,12-13,21,24-25,28,30H,10-11,15H2/t21-,24+,25-/m1/s1.
What are the key properties of 4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile has a molecular weight of 463.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 54665632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).