3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile

C21H26FN3O2 — CID 11667853

IUPAC3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC3(CCN(C4CCC(O)CC4)C3=O)C2)c(F)c1
InChIInChI=1S/C21H26FN3O2/c22-18-12-15(13-23)2-7-19(18)24-10-1-8-21(14-24)9-11-25(20(21)27)16-3-5-17(26)6-4-16/h2,7,12,16-17,26H,1,3-6,8-11,14H2
InChIKeyPGNJVNXABNYBNA-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.82
Rot. Bonds2

About 3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile

3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile (PubChem CID 11667853) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile
PubChem CID11667853
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC3(CCN(C4CCC(O)CC4)C3=O)C2)c(F)c1
InChIInChI=1S/C21H26FN3O2/c22-18-12-15(13-23)2-7-19(18)24-10-1-8-21(14-24)9-11-25(20(21)27)16-3-5-17(26)6-4-16/h2,7,12,16-17,26H,1,3-6,8-11,14H2
InChIKeyPGNJVNXABNYBNA-UHFFFAOYSA-N
XLogP2.82
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile (CID 11667853) is 3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile is N#Cc1ccc(N2CCCC3(CCN(C4CCC(O)CC4)C3=O)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile?
The InChIKey is PGNJVNXABNYBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c22-18-12-15(13-23)2-7-19(18)24-10-1-8-21(14-24)9-11-25(20(21)27)16-3-5-17(26)6-4-16/h2,7,12,16-17,26H,1,3-6,8-11,14H2.
What are the key properties of 3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile?
3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile has a molecular weight of 371.46 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile is sourced from PubChem (CID 11667853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).