1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea

C20H24FN5O4S — CID 146225622

IUPAC1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
SMILESCN[C@H]1COc2c(S(=O)(=O)NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C20H24FN5O4S/c1-22-11-9-26-19(30-10-11)16(8-23-26)31(28,29)25-20(27)24-18-14-6-2-4-12(14)17(21)13-5-3-7-15(13)18/h8,11,22H,2-7,9-10H2,1H3,(H2,24,25,27)/t11-/m1/s1
InChIKeySOUURVPURXSCGX-LLVKDONJSA-N
MW449.51 g/mol
LogP1.49
Rot. Bonds4

About 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea

1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea (PubChem CID 146225622) has the molecular formula C20H24FN5O4S and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea.

Molecular Properties

Compound Name1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
PubChem CID146225622
Molecular FormulaC20H24FN5O4S
Molecular Weight449.51 g/mol
Exact Mass449.15
IUPAC Name1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
SMILESCN[C@H]1COc2c(S(=O)(=O)NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C20H24FN5O4S/c1-22-11-9-26-19(30-10-11)16(8-23-26)31(28,29)25-20(27)24-18-14-6-2-4-12(14)17(21)13-5-3-7-15(13)18/h8,11,22H,2-7,9-10H2,1H3,(H2,24,25,27)/t11-/m1/s1
InChIKeySOUURVPURXSCGX-LLVKDONJSA-N
XLogP1.49
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?
The IUPAC name of 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea (CID 146225622) is 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea.
What is the SMILES notation for 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?
The canonical SMILES for 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea is CN[C@H]1COc2c(S(=O)(=O)NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1.
What is the InChIKey of 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?
The InChIKey is SOUURVPURXSCGX-LLVKDONJSA-N. The full InChI is InChI=1S/C20H24FN5O4S/c1-22-11-9-26-19(30-10-11)16(8-23-26)31(28,29)25-20(27)24-18-14-6-2-4-12(14)17(21)13-5-3-7-15(13)18/h8,11,22H,2-7,9-10H2,1H3,(H2,24,25,27)/t11-/m1/s1.
What are the key properties of 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea has a molecular weight of 449.51 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea is sourced from PubChem (CID 146225622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).