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

C17H22F2N2O3 — CID 58456587

IUPAC1-butyl-2-(5,5-difluoropentyl)-8H-1,6-naphthyridine-4,5,7-trione
SMILESCCCCn1c(CCCCC(F)F)cc(=O)c2c1CC(=O)NC2=O
InChIInChI=1S/C17H22F2N2O3/c1-2-3-8-21-11(6-4-5-7-14(18)19)9-13(22)16-12(21)10-15(23)20-17(16)24/h9,14H,2-8,10H2,1H3,(H,20,23,24)
InChIKeyKZPVKXJMLZMMKO-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.44
Rot. Bonds8

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

1-butyl-2-(5,5-difluoropentyl)-8H-1,6-naphthyridine-4,5,7-trione (PubChem CID 58456587) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-butyl-2-(5,5-difluoropentyl)-8H-1,6-naphthyridine-4,5,7-trione.

Molecular Properties

Compound Name1-butyl-2-(5,5-difluoropentyl)-8H-1,6-naphthyridine-4,5,7-trione
PubChem CID58456587
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Name1-butyl-2-(5,5-difluoropentyl)-8H-1,6-naphthyridine-4,5,7-trione
SMILESCCCCn1c(CCCCC(F)F)cc(=O)c2c1CC(=O)NC2=O
InChIInChI=1S/C17H22F2N2O3/c1-2-3-8-21-11(6-4-5-7-14(18)19)9-13(22)16-12(21)10-15(23)20-17(16)24/h9,14H,2-8,10H2,1H3,(H,20,23,24)
InChIKeyKZPVKXJMLZMMKO-UHFFFAOYSA-N
XLogP2.44
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(5,5-difluoropentyl)-8H-1,6-naphthyridine-4,5,7-trione?
The IUPAC name of 1-butyl-2-(5,5-difluoropentyl)-8H-1,6-naphthyridine-4,5,7-trione (CID 58456587) is 1-butyl-2-(5,5-difluoropentyl)-8H-1,6-naphthyridine-4,5,7-trione.
What is the SMILES notation for 1-butyl-2-(5,5-difluoropentyl)-8H-1,6-naphthyridine-4,5,7-trione?
The canonical SMILES for 1-butyl-2-(5,5-difluoropentyl)-8H-1,6-naphthyridine-4,5,7-trione is CCCCn1c(CCCCC(F)F)cc(=O)c2c1CC(=O)NC2=O.
What is the InChIKey of 1-butyl-2-(5,5-difluoropentyl)-8H-1,6-naphthyridine-4,5,7-trione?
The InChIKey is KZPVKXJMLZMMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-2-3-8-21-11(6-4-5-7-14(18)19)9-13(22)16-12(21)10-15(23)20-17(16)24/h9,14H,2-8,10H2,1H3,(H,20,23,24).
What are the key properties of 1-butyl-2-(5,5-difluoropentyl)-8H-1,6-naphthyridine-4,5,7-trione?
1-butyl-2-(5,5-difluoropentyl)-8H-1,6-naphthyridine-4,5,7-trione has a molecular weight of 340.37 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(5,5-difluoropentyl)-8H-1,6-naphthyridine-4,5,7-trione is sourced from PubChem (CID 58456587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).