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

C20H23FN4O5S — CID 146225611

IUPAC1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
SMILESCOC1COc2c(S(=O)(=O)NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C20H23FN4O5S/c1-29-11-9-25-19(30-10-11)16(8-22-25)31(27,28)24-20(26)23-18-14-6-2-4-12(14)17(21)13-5-3-7-15(13)18/h8,11H,2-7,9-10H2,1H3,(H2,23,24,26)
InChIKeyPSKXBTQNLDILMA-UHFFFAOYSA-N
MW450.49 g/mol
LogP1.92
Rot. Bonds4

About 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(6-methoxy-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-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea (PubChem CID 146225611) has the molecular formula C20H23FN4O5S and a molecular weight of 450.49 g/mol. Its IUPAC name is 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(6-methoxy-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-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
PubChem CID146225611
Molecular FormulaC20H23FN4O5S
Molecular Weight450.49 g/mol
Exact Mass450.14
IUPAC Name1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
SMILESCOC1COc2c(S(=O)(=O)NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C20H23FN4O5S/c1-29-11-9-25-19(30-10-11)16(8-22-25)31(27,28)24-20(26)23-18-14-6-2-4-12(14)17(21)13-5-3-7-15(13)18/h8,11H,2-7,9-10H2,1H3,(H2,23,24,26)
InChIKeyPSKXBTQNLDILMA-UHFFFAOYSA-N
XLogP1.92
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(6-methoxy-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-[(6-methoxy-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-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea (CID 146225611) is 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(6-methoxy-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-[(6-methoxy-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-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea is COC1COc2c(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-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea?
The InChIKey is PSKXBTQNLDILMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O5S/c1-29-11-9-25-19(30-10-11)16(8-22-25)31(27,28)24-20(26)23-18-14-6-2-4-12(14)17(21)13-5-3-7-15(13)18/h8,11H,2-7,9-10H2,1H3,(H2,23,24,26).
What are the key properties of 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(6-methoxy-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-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea has a molecular weight of 450.49 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 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-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea is sourced from PubChem (CID 146225611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).