8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C21H20FN5O2 — CID 175508086

IUPAC8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCn1c(=O)cc(N2CCN(Cc3ccc(O)c(F)c3)CC2)c2nc(C#N)ccc21
InChIInChI=1S/C21H20FN5O2/c1-25-17-4-3-15(12-23)24-21(17)18(11-20(25)29)27-8-6-26(7-9-27)13-14-2-5-19(28)16(22)10-14/h2-5,10-11,28H,6-9,13H2,1H3
InChIKeyYZAAZVAMOJPNNU-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.97
Rot. Bonds3

About 8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 175508086) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID175508086
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCn1c(=O)cc(N2CCN(Cc3ccc(O)c(F)c3)CC2)c2nc(C#N)ccc21
InChIInChI=1S/C21H20FN5O2/c1-25-17-4-3-15(12-23)24-21(17)18(11-20(25)29)27-8-6-26(7-9-27)13-14-2-5-19(28)16(22)10-14/h2-5,10-11,28H,6-9,13H2,1H3
InChIKeyYZAAZVAMOJPNNU-UHFFFAOYSA-N
XLogP1.97
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 175508086) is 8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is Cn1c(=O)cc(N2CCN(Cc3ccc(O)c(F)c3)CC2)c2nc(C#N)ccc21.
What is the InChIKey of 8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is YZAAZVAMOJPNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-25-17-4-3-15(12-23)24-21(17)18(11-20(25)29)27-8-6-26(7-9-27)13-14-2-5-19(28)16(22)10-14/h2-5,10-11,28H,6-9,13H2,1H3.
What are the key properties of 8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 393.42 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(3-fluoro-4-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 175508086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).