1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C20H24FN5O3S — CID 146610623

IUPAC1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC1CCc2c1cc1c(c2NC(=O)N=S(N)(=O)c2cnn3c2OCC(F)C3)CCC1
InChIInChI=1S/C20H24FN5O3S/c1-11-5-6-15-16(11)7-12-3-2-4-14(12)18(15)24-20(27)25-30(22,28)17-8-23-26-9-13(21)10-29-19(17)26/h7-8,11,13H,2-6,9-10H2,1H3,(H3,22,24,25,27,28)
InChIKeyOTFHZYXUZFTFHZ-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.08
Rot. Bonds2

About 1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146610623) has the molecular formula C20H24FN5O3S and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID146610623
Molecular FormulaC20H24FN5O3S
Molecular Weight433.51 g/mol
Exact Mass433.16
IUPAC Name1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC1CCc2c1cc1c(c2NC(=O)N=S(N)(=O)c2cnn3c2OCC(F)C3)CCC1
InChIInChI=1S/C20H24FN5O3S/c1-11-5-6-15-16(11)7-12-3-2-4-14(12)18(15)24-20(27)25-30(22,28)17-8-23-26-9-13(21)10-29-19(17)26/h7-8,11,13H,2-6,9-10H2,1H3,(H3,22,24,25,27,28)
InChIKeyOTFHZYXUZFTFHZ-UHFFFAOYSA-N
XLogP3.08
TPSA111.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146610623) is 1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC1CCc2c1cc1c(c2NC(=O)N=S(N)(=O)c2cnn3c2OCC(F)C3)CCC1.
What is the InChIKey of 1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is OTFHZYXUZFTFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3S/c1-11-5-6-15-16(11)7-12-3-2-4-14(12)18(15)24-20(27)25-30(22,28)17-8-23-26-9-13(21)10-29-19(17)26/h7-8,11,13H,2-6,9-10H2,1H3,(H3,22,24,25,27,28).
What are the key properties of 1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 433.51 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(1-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146610623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).