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

C21H19ClFN5O2 — CID 150215107

IUPAC6-chloro-4-[4-[(4-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCn1c(=O)c(C#N)c(N2CCN(Cc3ccc(F)cc3O)CC2)c2nc(Cl)ccc21
InChIInChI=1S/C21H19ClFN5O2/c1-26-16-4-5-18(22)25-19(16)20(15(11-24)21(26)30)28-8-6-27(7-9-28)12-13-2-3-14(23)10-17(13)29/h2-5,10,29H,6-9,12H2,1H3
InChIKeyFSHRCYJHTKXBBX-UHFFFAOYSA-N
MW427.87 g/mol
LogP2.63
Rot. Bonds3

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

6-chloro-4-[4-[(4-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 150215107) has the molecular formula C21H19ClFN5O2 and a molecular weight of 427.87 g/mol. Its IUPAC name is 6-chloro-4-[4-[(4-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[4-[(4-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID150215107
Molecular FormulaC21H19ClFN5O2
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC Name6-chloro-4-[4-[(4-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCn1c(=O)c(C#N)c(N2CCN(Cc3ccc(F)cc3O)CC2)c2nc(Cl)ccc21
InChIInChI=1S/C21H19ClFN5O2/c1-26-16-4-5-18(22)25-19(16)20(15(11-24)21(26)30)28-8-6-27(7-9-28)12-13-2-3-14(23)10-17(13)29/h2-5,10,29H,6-9,12H2,1H3
InChIKeyFSHRCYJHTKXBBX-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[(4-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-chloro-4-[4-[(4-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 150215107) is 6-chloro-4-[4-[(4-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[4-[(4-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[4-[(4-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is Cn1c(=O)c(C#N)c(N2CCN(Cc3ccc(F)cc3O)CC2)c2nc(Cl)ccc21.
What is the InChIKey of 6-chloro-4-[4-[(4-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is FSHRCYJHTKXBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2/c1-26-16-4-5-18(22)25-19(16)20(15(11-24)21(26)30)28-8-6-27(7-9-28)12-13-2-3-14(23)10-17(13)29/h2-5,10,29H,6-9,12H2,1H3.
What are the key properties of 6-chloro-4-[4-[(4-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
6-chloro-4-[4-[(4-fluoro-2-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-[(4-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 150215107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).