5-fluoro-8-iodo-5-prop-1-en-2-yl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine

C15H16F4IN3 — CID 167173346

IUPAC5-fluoro-8-iodo-5-prop-1-en-2-yl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine
SMILESC=C(C)C1(F)CC2CN(I)CCN2c2ncc(C(F)(F)F)cc21
InChIInChI=1S/C15H16F4IN3/c1-9(2)14(16)6-11-8-22(20)3-4-23(11)13-12(14)5-10(7-21-13)15(17,18)19/h5,7,11H,1,3-4,6,8H2,2H3
InChIKeyQJJSXVUBCCFVKK-UHFFFAOYSA-N
MW441.21 g/mol
LogP4.09
Rot. Bonds1

About 5-fluoro-8-iodo-5-prop-1-en-2-yl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine

5-fluoro-8-iodo-5-prop-1-en-2-yl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine (PubChem CID 167173346) has the molecular formula C15H16F4IN3 and a molecular weight of 441.21 g/mol. Its IUPAC name is 5-fluoro-8-iodo-5-prop-1-en-2-yl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine.

Molecular Properties

Compound Name5-fluoro-8-iodo-5-prop-1-en-2-yl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine
PubChem CID167173346
Molecular FormulaC15H16F4IN3
Molecular Weight441.21 g/mol
Exact Mass441.03
IUPAC Name5-fluoro-8-iodo-5-prop-1-en-2-yl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine
SMILESC=C(C)C1(F)CC2CN(I)CCN2c2ncc(C(F)(F)F)cc21
InChIInChI=1S/C15H16F4IN3/c1-9(2)14(16)6-11-8-22(20)3-4-23(11)13-12(14)5-10(7-21-13)15(17,18)19/h5,7,11H,1,3-4,6,8H2,2H3
InChIKeyQJJSXVUBCCFVKK-UHFFFAOYSA-N
XLogP4.09
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.21
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-iodo-5-prop-1-en-2-yl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine?
The IUPAC name of 5-fluoro-8-iodo-5-prop-1-en-2-yl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine (CID 167173346) is 5-fluoro-8-iodo-5-prop-1-en-2-yl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine.
What is the SMILES notation for 5-fluoro-8-iodo-5-prop-1-en-2-yl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine?
The canonical SMILES for 5-fluoro-8-iodo-5-prop-1-en-2-yl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine is C=C(C)C1(F)CC2CN(I)CCN2c2ncc(C(F)(F)F)cc21.
What is the InChIKey of 5-fluoro-8-iodo-5-prop-1-en-2-yl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine?
The InChIKey is QJJSXVUBCCFVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4IN3/c1-9(2)14(16)6-11-8-22(20)3-4-23(11)13-12(14)5-10(7-21-13)15(17,18)19/h5,7,11H,1,3-4,6,8H2,2H3.
What are the key properties of 5-fluoro-8-iodo-5-prop-1-en-2-yl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine?
5-fluoro-8-iodo-5-prop-1-en-2-yl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine has a molecular weight of 441.21 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-iodo-5-prop-1-en-2-yl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridine is sourced from PubChem (CID 167173346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).