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

C26H22FN3O2 — CID 54666085

IUPAC4-[(3aR,4R,9bR)-1-(2-fluorobenzoyl)-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](CCN2C(=O)c2ccccc2F)[C@H](CO)N3)cc1
InChIInChI=1S/C26H22FN3O2/c27-22-4-2-1-3-19(22)26(32)30-12-11-20-24(15-31)29-23-10-9-18(13-21(23)25(20)30)17-7-5-16(14-28)6-8-17/h1-10,13,20,24-25,29,31H,11-12,15H2/t20-,24+,25-/m1/s1
InChIKeyKSRSPSRTZWYQIX-DCEDVJGZSA-N
MW427.48 g/mol
LogP4.35
Rot. Bonds3

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

4-[(3aR,4R,9bR)-1-(2-fluorobenzoyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile (PubChem CID 54666085) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[(3aR,4R,9bR)-1-(2-fluorobenzoyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aR,4R,9bR)-1-(2-fluorobenzoyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile
PubChem CID54666085
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC Name4-[(3aR,4R,9bR)-1-(2-fluorobenzoyl)-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](CCN2C(=O)c2ccccc2F)[C@H](CO)N3)cc1
InChIInChI=1S/C26H22FN3O2/c27-22-4-2-1-3-19(22)26(32)30-12-11-20-24(15-31)29-23-10-9-18(13-21(23)25(20)30)17-7-5-16(14-28)6-8-17/h1-10,13,20,24-25,29,31H,11-12,15H2/t20-,24+,25-/m1/s1
InChIKeyKSRSPSRTZWYQIX-DCEDVJGZSA-N
XLogP4.35
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3aR,4R,9bR)-1-(2-fluorobenzoyl)-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-(2-fluorobenzoyl)-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-(2-fluorobenzoyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile (CID 54666085) is 4-[(3aR,4R,9bR)-1-(2-fluorobenzoyl)-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-(2-fluorobenzoyl)-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-(2-fluorobenzoyl)-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](CCN2C(=O)c2ccccc2F)[C@H](CO)N3)cc1.
What is the InChIKey of 4-[(3aR,4R,9bR)-1-(2-fluorobenzoyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
The InChIKey is KSRSPSRTZWYQIX-DCEDVJGZSA-N. The full InChI is InChI=1S/C26H22FN3O2/c27-22-4-2-1-3-19(22)26(32)30-12-11-20-24(15-31)29-23-10-9-18(13-21(23)25(20)30)17-7-5-16(14-28)6-8-17/h1-10,13,20,24-25,29,31H,11-12,15H2/t20-,24+,25-/m1/s1.
What are the key properties of 4-[(3aR,4R,9bR)-1-(2-fluorobenzoyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile?
4-[(3aR,4R,9bR)-1-(2-fluorobenzoyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile has a molecular weight of 427.48 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,9bR)-1-(2-fluorobenzoyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 54666085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).