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

C39H38FN5O4S — CID 156755586

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

1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea (PubChem CID 156755586) has the molecular formula C39H38FN5O4S and a molecular weight of 691.83 g/mol. Its IUPAC name is 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea.

Molecular Properties

• Compound Name: 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea
• PubChem CID: 156755586
• Molecular Formula: C39H38FN5O4S
• Molecular Weight: 691.83 g/mol
• Exact Mass: 691.26
• IUPAC Name: 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea
• SMILES: COC1COc2c(S(=O)(=NC(c3ccccc3)(c3ccccc3)c3ccccc3)NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1
• InChI: InChI=1S/C39H38FN5O4S/c1-48-29-24-45-37(49-25-29)34(23-41-45)50(47,43-38(46)42-36-32-21-11-19-30(32)35(40)31-20-12-22-33(31)36)44-39(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-10,13-18,23,29H,11-12,19-22,24-25H2,1H3,(H2,42,43,44,46,47)
• InChIKey: JZHUDZZWLUATFA-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 106.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.83
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea?

The IUPAC name of 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea (CID 156755586) is 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea.

What is the SMILES notation for 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea?

The canonical SMILES for 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea is COC1COc2c(S(=O)(=NC(c3ccccc3)(c3ccccc3)c3ccccc3)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-[S-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea?

The InChIKey is JZHUDZZWLUATFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38FN5O4S/c1-48-29-24-45-37(49-25-29)34(23-41-45)50(47,43-38(46)42-36-32-21-11-19-30(32)35(40)31-20-12-22-33(31)36)44-39(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-10,13-18,23,29H,11-12,19-22,24-25H2,1H3,(H2,42,43,44,46,47).

What are the key properties of 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea?

1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[S-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea has a molecular weight of 691.83 g/mol, XLogP of 6.96, 8 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-[S-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]urea is sourced from PubChem (CID 156755586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).