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

C41H49FN8O10S2 — CID 161206615

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;1-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCOC1COc2c(S(=O)(=O)NC(=O)Nc3c4c(c(C)c5c3CCC5)CCC4)cnn2C1.COC1COc2c(S(=O)(=O)NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C21H26N4O5S.C20H23FN4O5S/c1-12-14-5-3-7-16(14)19(17-8-4-6-15(12)17)23-21(26)24-31(27,28)18-9-22-25-10-13(29-2)11-30-20(18)25;1-29-11-9-25-19(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/h9,13H,3-8,10-11H2,1-2H3,(H2,23,24,26);8,11H,2-7,9-10H2,1H3,(H2,23,24,26)
InChIKeyUVRKCPJEKHFAQE-UHFFFAOYSA-N
MW897.02 g/mol
LogP4.00
Rot. Bonds8

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-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)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;1-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 161206615) has the molecular formula C41H49FN8O10S2 and a molecular weight of 897.02 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;1-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)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;1-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID161206615
Molecular FormulaC41H49FN8O10S2
Molecular Weight897.02 g/mol
Exact Mass896.30
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;1-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCOC1COc2c(S(=O)(=O)NC(=O)Nc3c4c(c(C)c5c3CCC5)CCC4)cnn2C1.COC1COc2c(S(=O)(=O)NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C21H26N4O5S.C20H23FN4O5S/c1-12-14-5-3-7-16(14)19(17-8-4-6-15(12)17)23-21(26)24-31(27,28)18-9-22-25-10-13(29-2)11-30-20(18)25;1-29-11-9-25-19(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/h9,13H,3-8,10-11H2,1-2H3,(H2,23,24,26);8,11H,2-7,9-10H2,1H3,(H2,23,24,26)
InChIKeyUVRKCPJEKHFAQE-UHFFFAOYSA-N
XLogP4.00
TPSA223.10 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.02
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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;1-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-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-(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-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)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;1-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 161206615) 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;1-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)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;1-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)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;1-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is COC1COc2c(S(=O)(=O)NC(=O)Nc3c4c(c(C)c5c3CCC5)CCC4)cnn2C1.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;1-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is UVRKCPJEKHFAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S.C20H23FN4O5S/c1-12-14-5-3-7-16(14)19(17-8-4-6-15(12)17)23-21(26)24-31(27,28)18-9-22-25-10-13(29-2)11-30-20(18)25;1-29-11-9-25-19(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/h9,13H,3-8,10-11H2,1-2H3,(H2,23,24,26);8,11H,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-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)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;1-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 897.02 g/mol, XLogP of 4.00, 8 rotatable bonds, 4 hydrogen bond donors, and 14 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;1-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 161206615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).