1-(benzotriazol-1-yl)-2-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethane-1,2-dione

C17H12F3N5O2 — CID 59764797

IUPAC1-(benzotriazol-1-yl)-2-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethane-1,2-dione
SMILESO=C(C(=O)n1nnc2ccccc21)N1CCc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/C17H12F3N5O2/c18-17(19,20)11-7-10-9-24(6-5-12(10)21-8-11)15(26)16(27)25-14-4-2-1-3-13(14)22-23-25/h1-4,7-8H,5-6,9H2
InChIKeyHQMADKPRAOEYSR-UHFFFAOYSA-N
MW375.31 g/mol
LogP2.07
Rot. Bonds

About 1-(benzotriazol-1-yl)-2-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethane-1,2-dione

1-(benzotriazol-1-yl)-2-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethane-1,2-dione (PubChem CID 59764797) has the molecular formula C17H12F3N5O2 and a molecular weight of 375.31 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-2-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-2-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethane-1,2-dione
PubChem CID59764797
Molecular FormulaC17H12F3N5O2
Molecular Weight375.31 g/mol
Exact Mass375.09
IUPAC Name1-(benzotriazol-1-yl)-2-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethane-1,2-dione
SMILESO=C(C(=O)n1nnc2ccccc21)N1CCc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/C17H12F3N5O2/c18-17(19,20)11-7-10-9-24(6-5-12(10)21-8-11)15(26)16(27)25-14-4-2-1-3-13(14)22-23-25/h1-4,7-8H,5-6,9H2
InChIKeyHQMADKPRAOEYSR-UHFFFAOYSA-N
XLogP2.07
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-2-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethane-1,2-dione?
The IUPAC name of 1-(benzotriazol-1-yl)-2-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethane-1,2-dione (CID 59764797) is 1-(benzotriazol-1-yl)-2-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(benzotriazol-1-yl)-2-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethane-1,2-dione?
The canonical SMILES for 1-(benzotriazol-1-yl)-2-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethane-1,2-dione is O=C(C(=O)n1nnc2ccccc21)N1CCc2ncc(C(F)(F)F)cc2C1.
What is the InChIKey of 1-(benzotriazol-1-yl)-2-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethane-1,2-dione?
The InChIKey is HQMADKPRAOEYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O2/c18-17(19,20)11-7-10-9-24(6-5-12(10)21-8-11)15(26)16(27)25-14-4-2-1-3-13(14)22-23-25/h1-4,7-8H,5-6,9H2.
What are the key properties of 1-(benzotriazol-1-yl)-2-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethane-1,2-dione?
1-(benzotriazol-1-yl)-2-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethane-1,2-dione has a molecular weight of 375.31 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-2-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethane-1,2-dione is sourced from PubChem (CID 59764797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).