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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Related Compounds

6-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 168856729
6-[4-[(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 168856773
3-fluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile
CID 46864918
4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 170313554
4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 166082534
6-[4-[(2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen
CID 168995309
6-[4-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile;molecular hydrogen
CID 168995312
3-cyclopropyl-7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
CID 167179036
7-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one
CID 170043057
(1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 166704412
3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 153367665
3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
CID 43656981

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).