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

C21H19ClFN5O2 — CID 151596454

IUPAC6-chloro-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCn1c(=O)c(C#N)c(N2CCN(Cc3c(O)cccc3F)CC2)c2nc(Cl)ccc21
InChIInChI=1S/C21H19ClFN5O2/c1-26-16-5-6-18(22)25-19(16)20(13(11-24)21(26)30)28-9-7-27(8-10-28)12-14-15(23)3-2-4-17(14)29/h2-6,29H,7-10,12H2,1H3
InChIKeyQJOHKACZSRBXJI-UHFFFAOYSA-N
MW427.87 g/mol
LogP2.63
Rot. Bonds3

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

6-chloro-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 151596454) has the molecular formula C21H19ClFN5O2 and a molecular weight of 427.87 g/mol. Its IUPAC name is 6-chloro-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID151596454
Molecular FormulaC21H19ClFN5O2
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC Name6-chloro-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCn1c(=O)c(C#N)c(N2CCN(Cc3c(O)cccc3F)CC2)c2nc(Cl)ccc21
InChIInChI=1S/C21H19ClFN5O2/c1-26-16-5-6-18(22)25-19(16)20(13(11-24)21(26)30)28-9-7-27(8-10-28)12-14-15(23)3-2-4-17(14)29/h2-6,29H,7-10,12H2,1H3
InChIKeyQJOHKACZSRBXJI-UHFFFAOYSA-N
XLogP2.63
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-chloro-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 151596454) is 6-chloro-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is Cn1c(=O)c(C#N)c(N2CCN(Cc3c(O)cccc3F)CC2)c2nc(Cl)ccc21.
What is the InChIKey of 6-chloro-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is QJOHKACZSRBXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2/c1-26-16-5-6-18(22)25-19(16)20(13(11-24)21(26)30)28-9-7-27(8-10-28)12-14-15(23)3-2-4-17(14)29/h2-6,29H,7-10,12H2,1H3.
What are the key properties of 6-chloro-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
6-chloro-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 427.87 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-[(2-fluoro-6-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 151596454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).