3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylic acid

C24H22ClFN4O4 — CID 146235204

IUPAC3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylic acid
SMILESC=CC(=O)N1CCN(c2nc(COC)c(C(=O)O)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C24H22ClFN4O4/c1-3-19(31)29-8-10-30(11-9-29)23-15-12-16(25)21(14-6-4-5-7-17(14)26)28-22(15)20(24(32)33)18(27-23)13-34-2/h3-7,12H,1,8-11,13H2,2H3,(H,32,33)
InChIKeyIVXNYBUEBXWDHL-UHFFFAOYSA-N
MW484.92 g/mol
LogP3.77
Rot. Bonds6

About 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylic acid

3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylic acid (PubChem CID 146235204) has the molecular formula C24H22ClFN4O4 and a molecular weight of 484.92 g/mol. Its IUPAC name is 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylic acid
PubChem CID146235204
Molecular FormulaC24H22ClFN4O4
Molecular Weight484.92 g/mol
Exact Mass484.13
IUPAC Name3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylic acid
SMILESC=CC(=O)N1CCN(c2nc(COC)c(C(=O)O)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C24H22ClFN4O4/c1-3-19(31)29-8-10-30(11-9-29)23-15-12-16(25)21(14-6-4-5-7-17(14)26)28-22(15)20(24(32)33)18(27-23)13-34-2/h3-7,12H,1,8-11,13H2,2H3,(H,32,33)
InChIKeyIVXNYBUEBXWDHL-UHFFFAOYSA-N
XLogP3.77
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylic acid?
The IUPAC name of 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylic acid (CID 146235204) is 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylic acid.
What is the SMILES notation for 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylic acid?
The canonical SMILES for 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylic acid is C=CC(=O)N1CCN(c2nc(COC)c(C(=O)O)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylic acid?
The InChIKey is IVXNYBUEBXWDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O4/c1-3-19(31)29-8-10-30(11-9-29)23-15-12-16(25)21(14-6-4-5-7-17(14)26)28-22(15)20(24(32)33)18(27-23)13-34-2/h3-7,12H,1,8-11,13H2,2H3,(H,32,33).
What are the key properties of 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylic acid?
3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylic acid has a molecular weight of 484.92 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylic acid is sourced from PubChem (CID 146235204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).