1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]urea

C38H36FN5O3S — CID 165370263

IUPAC1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]urea
SMILESC[C@@H]1Cn2ncc(S(=O)(=NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)NC(c3ccccc3)(c3ccccc3)c3ccccc3)c2O1
InChIInChI=1S/C38H36FN5O3S/c1-25-24-44-36(47-25)33(23-40-44)48(46,42-37(45)41-35-31-21-11-19-29(31)34(39)30-20-12-22-32(30)35)43-38(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-10,13-18,23,25H,11-12,19-22,24H2,1H3,(H2,41,42,43,45,46)/t25-,48?/m1/s1
InChIKeyJIFKIRODBVSYSU-OGXZBXQJSA-N
MW661.80 g/mol
LogP7.34
Rot. Bonds7

About 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]urea

1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]urea (PubChem CID 165370263) has the molecular formula C38H36FN5O3S and a molecular weight of 661.80 g/mol. Its IUPAC name is 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]urea.

Molecular Properties

Compound Name1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]urea
PubChem CID165370263
Molecular FormulaC38H36FN5O3S
Molecular Weight661.80 g/mol
Exact Mass661.25
IUPAC Name1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]urea
SMILESC[C@@H]1Cn2ncc(S(=O)(=NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)NC(c3ccccc3)(c3ccccc3)c3ccccc3)c2O1
InChIInChI=1S/C38H36FN5O3S/c1-25-24-44-36(47-25)33(23-40-44)48(46,42-37(45)41-35-31-21-11-19-29(31)34(39)30-20-12-22-32(30)35)43-38(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-10,13-18,23,25H,11-12,19-22,24H2,1H3,(H2,41,42,43,45,46)/t25-,48?/m1/s1
InChIKeyJIFKIRODBVSYSU-OGXZBXQJSA-N
XLogP7.34
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]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-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]urea?
The IUPAC name of 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]urea (CID 165370263) is 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]urea.
What is the SMILES notation for 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]urea?
The canonical SMILES for 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]urea is C[C@@H]1Cn2ncc(S(=O)(=NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)NC(c3ccccc3)(c3ccccc3)c3ccccc3)c2O1.
What is the InChIKey of 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]urea?
The InChIKey is JIFKIRODBVSYSU-OGXZBXQJSA-N. The full InChI is InChI=1S/C38H36FN5O3S/c1-25-24-44-36(47-25)33(23-40-44)48(46,42-37(45)41-35-31-21-11-19-29(31)34(39)30-20-12-22-32(30)35)43-38(26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-10,13-18,23,25H,11-12,19-22,24H2,1H3,(H2,41,42,43,45,46)/t25-,48?/m1/s1.
What are the key properties of 1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]urea?
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]urea has a molecular weight of 661.80 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-[[(2R)-2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-(tritylamino)-λ6-sulfanylidene]urea is sourced from PubChem (CID 165370263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).