7-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanenitrile

C21H29FN2O2 — CID 22718769

IUPAC7-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanenitrile
SMILESN#CCCCCCCN1C(=O)CCC1CCC(O)Cc1cccc(F)c1
InChIInChI=1S/C21H29FN2O2/c22-18-8-6-7-17(15-18)16-20(25)11-9-19-10-12-21(26)24(19)14-5-3-1-2-4-13-23/h6-8,15,19-20,25H,1-5,9-12,14,16H2
InChIKeySHXNTFHDSPDFGF-UHFFFAOYSA-N
MW360.47 g/mol
LogP3.97
Rot. Bonds11

About 7-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanenitrile

7-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanenitrile (PubChem CID 22718769) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is 7-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanenitrile.

Molecular Properties

Compound Name7-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanenitrile
PubChem CID22718769
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name7-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanenitrile
SMILESN#CCCCCCCN1C(=O)CCC1CCC(O)Cc1cccc(F)c1
InChIInChI=1S/C21H29FN2O2/c22-18-8-6-7-17(15-18)16-20(25)11-9-19-10-12-21(26)24(19)14-5-3-1-2-4-13-23/h6-8,15,19-20,25H,1-5,9-12,14,16H2
InChIKeySHXNTFHDSPDFGF-UHFFFAOYSA-N
XLogP3.97
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanenitrile?
The IUPAC name of 7-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanenitrile (CID 22718769) is 7-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanenitrile.
What is the SMILES notation for 7-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanenitrile?
The canonical SMILES for 7-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanenitrile is N#CCCCCCCN1C(=O)CCC1CCC(O)Cc1cccc(F)c1.
What is the InChIKey of 7-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanenitrile?
The InChIKey is SHXNTFHDSPDFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O2/c22-18-8-6-7-17(15-18)16-20(25)11-9-19-10-12-21(26)24(19)14-5-3-1-2-4-13-23/h6-8,15,19-20,25H,1-5,9-12,14,16H2.
What are the key properties of 7-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanenitrile?
7-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanenitrile has a molecular weight of 360.47 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanenitrile is sourced from PubChem (CID 22718769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).