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

C21H25FN4O4S — CID 166904815

IUPAC1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfinylmethyl]urea
SMILESCO[C@H]1COc2c(S(=O)CNC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C21H25FN4O4S/c1-29-12-9-26-20(30-10-12)17(8-24-26)31(28)11-23-21(27)25-19-15-6-2-4-13(15)18(22)14-5-3-7-16(14)19/h8,12H,2-7,9-11H2,1H3,(H2,23,25,27)/t12-,31?/m1/s1
InChIKeyAZTAWTXSMZEYQH-TXCSDCKISA-N
MW448.52 g/mol
LogP2.29
Rot. Bonds5

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

1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfinylmethyl]urea (PubChem CID 166904815) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfinylmethyl]urea.

Molecular Properties

Compound Name1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfinylmethyl]urea
PubChem CID166904815
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC Name1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfinylmethyl]urea
SMILESCO[C@H]1COc2c(S(=O)CNC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C21H25FN4O4S/c1-29-12-9-26-20(30-10-12)17(8-24-26)31(28)11-23-21(27)25-19-15-6-2-4-13(15)18(22)14-5-3-7-16(14)19/h8,12H,2-7,9-11H2,1H3,(H2,23,25,27)/t12-,31?/m1/s1
InChIKeyAZTAWTXSMZEYQH-TXCSDCKISA-N
XLogP2.29
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfinylmethyl]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-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfinylmethyl]urea?
The IUPAC name of 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfinylmethyl]urea (CID 166904815) is 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfinylmethyl]urea.
What is the SMILES notation for 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfinylmethyl]urea?
The canonical SMILES for 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfinylmethyl]urea is CO[C@H]1COc2c(S(=O)CNC(=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-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfinylmethyl]urea?
The InChIKey is AZTAWTXSMZEYQH-TXCSDCKISA-N. The full InChI is InChI=1S/C21H25FN4O4S/c1-29-12-9-26-20(30-10-12)17(8-24-26)31(28)11-23-21(27)25-19-15-6-2-4-13(15)18(22)14-5-3-7-16(14)19/h8,12H,2-7,9-11H2,1H3,(H2,23,25,27)/t12-,31?/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-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfinylmethyl]urea?
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfinylmethyl]urea has a molecular weight of 448.52 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfinylmethyl]urea is sourced from PubChem (CID 166904815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).