4-[4-[(7-ethenyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile

C22H20FN5O — CID 170179492

IUPAC4-[4-[(7-ethenyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESC=Cc1cc2ncc(CN3CCN(c4ccc(C#N)cc4F)CC3)cc2[nH]c1=O
InChIInChI=1S/C22H20FN5O/c1-2-17-11-19-20(26-22(17)29)10-16(13-25-19)14-27-5-7-28(8-6-27)21-4-3-15(12-24)9-18(21)23/h2-4,9-11,13H,1,5-8,14H2,(H,26,29)
InChIKeyOAWCFTWWHDXWAJ-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.90
Rot. Bonds4

About 4-[4-[(7-ethenyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile

4-[4-[(7-ethenyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 170179492) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 4-[4-[(7-ethenyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[(7-ethenyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile
PubChem CID170179492
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name4-[4-[(7-ethenyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESC=Cc1cc2ncc(CN3CCN(c4ccc(C#N)cc4F)CC3)cc2[nH]c1=O
InChIInChI=1S/C22H20FN5O/c1-2-17-11-19-20(26-22(17)29)10-16(13-25-19)14-27-5-7-28(8-6-27)21-4-3-15(12-24)9-18(21)23/h2-4,9-11,13H,1,5-8,14H2,(H,26,29)
InChIKeyOAWCFTWWHDXWAJ-UHFFFAOYSA-N
XLogP2.90
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(7-ethenyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[(7-ethenyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile (CID 170179492) is 4-[4-[(7-ethenyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[(7-ethenyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[(7-ethenyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile is C=Cc1cc2ncc(CN3CCN(c4ccc(C#N)cc4F)CC3)cc2[nH]c1=O.
What is the InChIKey of 4-[4-[(7-ethenyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile?
The InChIKey is OAWCFTWWHDXWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-2-17-11-19-20(26-22(17)29)10-16(13-25-19)14-27-5-7-28(8-6-27)21-4-3-15(12-24)9-18(21)23/h2-4,9-11,13H,1,5-8,14H2,(H,26,29).
What are the key properties of 4-[4-[(7-ethenyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile?
4-[4-[(7-ethenyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 389.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(7-ethenyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 170179492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).