2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione

C18H15F3N2O4 — CID 141247139

IUPAC2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
SMILESCOCc1ccc2cc(C(=O)C3C(=O)CCCC3=O)c(C(F)(F)F)nc2n1
InChIInChI=1S/C18H15F3N2O4/c1-27-8-10-6-5-9-7-11(16(18(19,20)21)23-17(9)22-10)15(26)14-12(24)3-2-4-13(14)25/h5-7,14H,2-4,8H2,1H3
InChIKeyQPEMVNZJCMAFKH-UHFFFAOYSA-N
MW380.32 g/mol
LogP2.92
Rot. Bonds4

About 2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione

2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione (PubChem CID 141247139) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is 2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
PubChem CID141247139
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
SMILESCOCc1ccc2cc(C(=O)C3C(=O)CCCC3=O)c(C(F)(F)F)nc2n1
InChIInChI=1S/C18H15F3N2O4/c1-27-8-10-6-5-9-7-11(16(18(19,20)21)23-17(9)22-10)15(26)14-12(24)3-2-4-13(14)25/h5-7,14H,2-4,8H2,1H3
InChIKeyQPEMVNZJCMAFKH-UHFFFAOYSA-N
XLogP2.92
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione (CID 141247139) is 2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione is COCc1ccc2cc(C(=O)C3C(=O)CCCC3=O)c(C(F)(F)F)nc2n1.
What is the InChIKey of 2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
The InChIKey is QPEMVNZJCMAFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c1-27-8-10-6-5-9-7-11(16(18(19,20)21)23-17(9)22-10)15(26)14-12(24)3-2-4-13(14)25/h5-7,14H,2-4,8H2,1H3.
What are the key properties of 2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione has a molecular weight of 380.32 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione is sourced from PubChem (CID 141247139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).