1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperidin-1-yl)-1,6-naphthyridine-3-carbonitrile

C24H21FN4O2 — CID 89052528

IUPAC1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperidin-1-yl)-1,6-naphthyridine-3-carbonitrile
SMILESC=CC(=O)C1CCN(c2c(C#N)c(=O)n(Cc3ccc(F)cc3)c3ccncc23)CC1
InChIInChI=1S/C24H21FN4O2/c1-2-22(30)17-8-11-28(12-9-17)23-19(13-26)24(31)29(21-7-10-27-14-20(21)23)15-16-3-5-18(25)6-4-16/h2-7,10,14,17H,1,8-9,11-12,15H2
InChIKeyNEDLEBHRHHDVJU-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.43
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperidin-1-yl)-1,6-naphthyridine-3-carbonitrile

1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperidin-1-yl)-1,6-naphthyridine-3-carbonitrile (PubChem CID 89052528) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperidin-1-yl)-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperidin-1-yl)-1,6-naphthyridine-3-carbonitrile
PubChem CID89052528
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperidin-1-yl)-1,6-naphthyridine-3-carbonitrile
SMILESC=CC(=O)C1CCN(c2c(C#N)c(=O)n(Cc3ccc(F)cc3)c3ccncc23)CC1
InChIInChI=1S/C24H21FN4O2/c1-2-22(30)17-8-11-28(12-9-17)23-19(13-26)24(31)29(21-7-10-27-14-20(21)23)15-16-3-5-18(25)6-4-16/h2-7,10,14,17H,1,8-9,11-12,15H2
InChIKeyNEDLEBHRHHDVJU-UHFFFAOYSA-N
XLogP3.43
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
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 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperidin-1-yl)-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperidin-1-yl)-1,6-naphthyridine-3-carbonitrile (CID 89052528) is 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperidin-1-yl)-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperidin-1-yl)-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperidin-1-yl)-1,6-naphthyridine-3-carbonitrile is C=CC(=O)C1CCN(c2c(C#N)c(=O)n(Cc3ccc(F)cc3)c3ccncc23)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperidin-1-yl)-1,6-naphthyridine-3-carbonitrile?
The InChIKey is NEDLEBHRHHDVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-2-22(30)17-8-11-28(12-9-17)23-19(13-26)24(31)29(21-7-10-27-14-20(21)23)15-16-3-5-18(25)6-4-16/h2-7,10,14,17H,1,8-9,11-12,15H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperidin-1-yl)-1,6-naphthyridine-3-carbonitrile?
1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperidin-1-yl)-1,6-naphthyridine-3-carbonitrile has a molecular weight of 416.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-prop-2-enoylpiperidin-1-yl)-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 89052528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).