[1-(4-methylcyclohexyl)-4-oxopyrrolo[2,3-h][1,6]naphthyridin-7-yl] thiohypofluorite;2,2,2-trifluoroethanol

C19H21F4N3O2S — CID 144959805

IUPAC[1-(4-methylcyclohexyl)-4-oxopyrrolo[2,3-h][1,6]naphthyridin-7-yl] thiohypofluorite;2,2,2-trifluoroethanol
SMILESCC1CCC(n2ccc(=O)c3cnc4c(ccn4SF)c32)CC1.OCC(F)(F)F
InChIInChI=1S/C17H18FN3OS.C2H3F3O/c1-11-2-4-12(5-3-11)20-8-7-15(22)14-10-19-17-13(16(14)20)6-9-21(17)23-18;3-2(4,5)1-6/h6-12H,2-5H2,1H3;6H,1H2
InChIKeyQHUUQWCCAOYTID-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.02
Rot. Bonds2

About [1-(4-methylcyclohexyl)-4-oxopyrrolo[2,3-h][1,6]naphthyridin-7-yl] thiohypofluorite;2,2,2-trifluoroethanol

[1-(4-methylcyclohexyl)-4-oxopyrrolo[2,3-h][1,6]naphthyridin-7-yl] thiohypofluorite;2,2,2-trifluoroethanol (PubChem CID 144959805) has the molecular formula C19H21F4N3O2S and a molecular weight of 431.46 g/mol. Its IUPAC name is [1-(4-methylcyclohexyl)-4-oxopyrrolo[2,3-h][1,6]naphthyridin-7-yl] thiohypofluorite;2,2,2-trifluoroethanol.

Molecular Properties

Compound Name[1-(4-methylcyclohexyl)-4-oxopyrrolo[2,3-h][1,6]naphthyridin-7-yl] thiohypofluorite;2,2,2-trifluoroethanol
PubChem CID144959805
Molecular FormulaC19H21F4N3O2S
Molecular Weight431.46 g/mol
Exact Mass431.13
IUPAC Name[1-(4-methylcyclohexyl)-4-oxopyrrolo[2,3-h][1,6]naphthyridin-7-yl] thiohypofluorite;2,2,2-trifluoroethanol
SMILESCC1CCC(n2ccc(=O)c3cnc4c(ccn4SF)c32)CC1.OCC(F)(F)F
InChIInChI=1S/C17H18FN3OS.C2H3F3O/c1-11-2-4-12(5-3-11)20-8-7-15(22)14-10-19-17-13(16(14)20)6-9-21(17)23-18;3-2(4,5)1-6/h6-12H,2-5H2,1H3;6H,1H2
InChIKeyQHUUQWCCAOYTID-UHFFFAOYSA-N
XLogP5.02
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylcyclohexyl)-4-oxopyrrolo[2,3-h][1,6]naphthyridin-7-yl] thiohypofluorite;2,2,2-trifluoroethanol?
The IUPAC name of [1-(4-methylcyclohexyl)-4-oxopyrrolo[2,3-h][1,6]naphthyridin-7-yl] thiohypofluorite;2,2,2-trifluoroethanol (CID 144959805) is [1-(4-methylcyclohexyl)-4-oxopyrrolo[2,3-h][1,6]naphthyridin-7-yl] thiohypofluorite;2,2,2-trifluoroethanol.
What is the SMILES notation for [1-(4-methylcyclohexyl)-4-oxopyrrolo[2,3-h][1,6]naphthyridin-7-yl] thiohypofluorite;2,2,2-trifluoroethanol?
The canonical SMILES for [1-(4-methylcyclohexyl)-4-oxopyrrolo[2,3-h][1,6]naphthyridin-7-yl] thiohypofluorite;2,2,2-trifluoroethanol is CC1CCC(n2ccc(=O)c3cnc4c(ccn4SF)c32)CC1.OCC(F)(F)F.
What is the InChIKey of [1-(4-methylcyclohexyl)-4-oxopyrrolo[2,3-h][1,6]naphthyridin-7-yl] thiohypofluorite;2,2,2-trifluoroethanol?
The InChIKey is QHUUQWCCAOYTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS.C2H3F3O/c1-11-2-4-12(5-3-11)20-8-7-15(22)14-10-19-17-13(16(14)20)6-9-21(17)23-18;3-2(4,5)1-6/h6-12H,2-5H2,1H3;6H,1H2.
What are the key properties of [1-(4-methylcyclohexyl)-4-oxopyrrolo[2,3-h][1,6]naphthyridin-7-yl] thiohypofluorite;2,2,2-trifluoroethanol?
[1-(4-methylcyclohexyl)-4-oxopyrrolo[2,3-h][1,6]naphthyridin-7-yl] thiohypofluorite;2,2,2-trifluoroethanol has a molecular weight of 431.46 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylcyclohexyl)-4-oxopyrrolo[2,3-h][1,6]naphthyridin-7-yl] thiohypofluorite;2,2,2-trifluoroethanol is sourced from PubChem (CID 144959805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).