3-[6-(ethylamino)-9-(2-fluoro-3-hydroxyphenyl)-1-oxo-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide

C23H17FN4O3 — CID 59375532

IUPAC3-[6-(ethylamino)-9-(2-fluoro-3-hydroxyphenyl)-1-oxo-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide
SMILESCCNc1nc2c(C#CC(N)=O)c[nH]c(=O)c2c2cc(-c3cccc(O)c3F)ccc12
InChIInChI=1S/C23H17FN4O3/c1-2-26-22-15-8-6-12(14-4-3-5-17(29)20(14)24)10-16(15)19-21(28-22)13(7-9-18(25)30)11-27-23(19)31/h3-6,8,10-11,29H,2H2,1H3,(H2,25,30)(H,26,28)(H,27,31)
InChIKeyMEMZBSVAJWOFDG-UHFFFAOYSA-N
MW416.41 g/mol
LogP2.86
Rot. Bonds3

About 3-[6-(ethylamino)-9-(2-fluoro-3-hydroxyphenyl)-1-oxo-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide

3-[6-(ethylamino)-9-(2-fluoro-3-hydroxyphenyl)-1-oxo-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide (PubChem CID 59375532) has the molecular formula C23H17FN4O3 and a molecular weight of 416.41 g/mol. Its IUPAC name is 3-[6-(ethylamino)-9-(2-fluoro-3-hydroxyphenyl)-1-oxo-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide.

Molecular Properties

Compound Name3-[6-(ethylamino)-9-(2-fluoro-3-hydroxyphenyl)-1-oxo-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide
PubChem CID59375532
Molecular FormulaC23H17FN4O3
Molecular Weight416.41 g/mol
Exact Mass416.13
IUPAC Name3-[6-(ethylamino)-9-(2-fluoro-3-hydroxyphenyl)-1-oxo-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide
SMILESCCNc1nc2c(C#CC(N)=O)c[nH]c(=O)c2c2cc(-c3cccc(O)c3F)ccc12
InChIInChI=1S/C23H17FN4O3/c1-2-26-22-15-8-6-12(14-4-3-5-17(29)20(14)24)10-16(15)19-21(28-22)13(7-9-18(25)30)11-27-23(19)31/h3-6,8,10-11,29H,2H2,1H3,(H2,25,30)(H,26,28)(H,27,31)
InChIKeyMEMZBSVAJWOFDG-UHFFFAOYSA-N
XLogP2.86
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(ethylamino)-9-(2-fluoro-3-hydroxyphenyl)-1-oxo-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide?
The IUPAC name of 3-[6-(ethylamino)-9-(2-fluoro-3-hydroxyphenyl)-1-oxo-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide (CID 59375532) is 3-[6-(ethylamino)-9-(2-fluoro-3-hydroxyphenyl)-1-oxo-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide.
What is the SMILES notation for 3-[6-(ethylamino)-9-(2-fluoro-3-hydroxyphenyl)-1-oxo-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide?
The canonical SMILES for 3-[6-(ethylamino)-9-(2-fluoro-3-hydroxyphenyl)-1-oxo-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide is CCNc1nc2c(C#CC(N)=O)c[nH]c(=O)c2c2cc(-c3cccc(O)c3F)ccc12.
What is the InChIKey of 3-[6-(ethylamino)-9-(2-fluoro-3-hydroxyphenyl)-1-oxo-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide?
The InChIKey is MEMZBSVAJWOFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3/c1-2-26-22-15-8-6-12(14-4-3-5-17(29)20(14)24)10-16(15)19-21(28-22)13(7-9-18(25)30)11-27-23(19)31/h3-6,8,10-11,29H,2H2,1H3,(H2,25,30)(H,26,28)(H,27,31).
What are the key properties of 3-[6-(ethylamino)-9-(2-fluoro-3-hydroxyphenyl)-1-oxo-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide?
3-[6-(ethylamino)-9-(2-fluoro-3-hydroxyphenyl)-1-oxo-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide has a molecular weight of 416.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(ethylamino)-9-(2-fluoro-3-hydroxyphenyl)-1-oxo-2H-benzo[c][1,6]naphthyridin-4-yl]prop-2-ynamide is sourced from PubChem (CID 59375532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).