2-amino-1-ethyl-7-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one

C23H20FN5O2 — CID 71001799

IUPAC2-amino-1-ethyl-7-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one
SMILESCCn1c(N)c(-c2ncc[nH]2)c(=O)c2ccc(C#CC(C)(O)c3ccccc3F)nc21
InChIInChI=1S/C23H20FN5O2/c1-3-29-20(25)18(21-26-12-13-27-21)19(30)15-9-8-14(28-22(15)29)10-11-23(2,31)16-6-4-5-7-17(16)24/h4-9,12-13,31H,3,25H2,1-2H3,(H,26,27)
InChIKeyPXEAHGYLRMZHHI-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.79
Rot. Bonds3

About 2-amino-1-ethyl-7-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one

2-amino-1-ethyl-7-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one (PubChem CID 71001799) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-amino-1-ethyl-7-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-amino-1-ethyl-7-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one
PubChem CID71001799
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name2-amino-1-ethyl-7-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one
SMILESCCn1c(N)c(-c2ncc[nH]2)c(=O)c2ccc(C#CC(C)(O)c3ccccc3F)nc21
InChIInChI=1S/C23H20FN5O2/c1-3-29-20(25)18(21-26-12-13-27-21)19(30)15-9-8-14(28-22(15)29)10-11-23(2,31)16-6-4-5-7-17(16)24/h4-9,12-13,31H,3,25H2,1-2H3,(H,26,27)
InChIKeyPXEAHGYLRMZHHI-UHFFFAOYSA-N
XLogP2.79
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-ethyl-7-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one?
The IUPAC name of 2-amino-1-ethyl-7-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one (CID 71001799) is 2-amino-1-ethyl-7-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-amino-1-ethyl-7-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one?
The canonical SMILES for 2-amino-1-ethyl-7-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one is CCn1c(N)c(-c2ncc[nH]2)c(=O)c2ccc(C#CC(C)(O)c3ccccc3F)nc21.
What is the InChIKey of 2-amino-1-ethyl-7-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one?
The InChIKey is PXEAHGYLRMZHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-3-29-20(25)18(21-26-12-13-27-21)19(30)15-9-8-14(28-22(15)29)10-11-23(2,31)16-6-4-5-7-17(16)24/h4-9,12-13,31H,3,25H2,1-2H3,(H,26,27).
What are the key properties of 2-amino-1-ethyl-7-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one?
2-amino-1-ethyl-7-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one has a molecular weight of 417.44 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-ethyl-7-[3-(2-fluorophenyl)-3-hydroxybut-1-ynyl]-3-(1H-imidazol-2-yl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 71001799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).