2-butyl-1-(2,2-difluoroethyl)-8H-1,6-naphthyridine-4,5,7-trione

C14H16F2N2O3 — CID 58456583

IUPAC2-butyl-1-(2,2-difluoroethyl)-8H-1,6-naphthyridine-4,5,7-trione
SMILESCCCCc1cc(=O)c2c(n1CC(F)F)CC(=O)NC2=O
InChIInChI=1S/C14H16F2N2O3/c1-2-3-4-8-5-10(19)13-9(18(8)7-11(15)16)6-12(20)17-14(13)21/h5,11H,2-4,6-7H2,1H3,(H,17,20,21)
InChIKeyVWJJCTDGQTURCX-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.27
Rot. Bonds5

About 2-butyl-1-(2,2-difluoroethyl)-8H-1,6-naphthyridine-4,5,7-trione

2-butyl-1-(2,2-difluoroethyl)-8H-1,6-naphthyridine-4,5,7-trione (PubChem CID 58456583) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-butyl-1-(2,2-difluoroethyl)-8H-1,6-naphthyridine-4,5,7-trione.

Molecular Properties

Compound Name2-butyl-1-(2,2-difluoroethyl)-8H-1,6-naphthyridine-4,5,7-trione
PubChem CID58456583
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name2-butyl-1-(2,2-difluoroethyl)-8H-1,6-naphthyridine-4,5,7-trione
SMILESCCCCc1cc(=O)c2c(n1CC(F)F)CC(=O)NC2=O
InChIInChI=1S/C14H16F2N2O3/c1-2-3-4-8-5-10(19)13-9(18(8)7-11(15)16)6-12(20)17-14(13)21/h5,11H,2-4,6-7H2,1H3,(H,17,20,21)
InChIKeyVWJJCTDGQTURCX-UHFFFAOYSA-N
XLogP1.27
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(2,2-difluoroethyl)-8H-1,6-naphthyridine-4,5,7-trione?
The IUPAC name of 2-butyl-1-(2,2-difluoroethyl)-8H-1,6-naphthyridine-4,5,7-trione (CID 58456583) is 2-butyl-1-(2,2-difluoroethyl)-8H-1,6-naphthyridine-4,5,7-trione.
What is the SMILES notation for 2-butyl-1-(2,2-difluoroethyl)-8H-1,6-naphthyridine-4,5,7-trione?
The canonical SMILES for 2-butyl-1-(2,2-difluoroethyl)-8H-1,6-naphthyridine-4,5,7-trione is CCCCc1cc(=O)c2c(n1CC(F)F)CC(=O)NC2=O.
What is the InChIKey of 2-butyl-1-(2,2-difluoroethyl)-8H-1,6-naphthyridine-4,5,7-trione?
The InChIKey is VWJJCTDGQTURCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-2-3-4-8-5-10(19)13-9(18(8)7-11(15)16)6-12(20)17-14(13)21/h5,11H,2-4,6-7H2,1H3,(H,17,20,21).
What are the key properties of 2-butyl-1-(2,2-difluoroethyl)-8H-1,6-naphthyridine-4,5,7-trione?
2-butyl-1-(2,2-difluoroethyl)-8H-1,6-naphthyridine-4,5,7-trione has a molecular weight of 298.29 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(2,2-difluoroethyl)-8H-1,6-naphthyridine-4,5,7-trione is sourced from PubChem (CID 58456583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).