[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]urea

C26H24BrFN2O5 — CID 71462633

IUPAC[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]urea
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(N)=O)[C@@]21O
InChIInChI=1S/C26H24BrFN2O5/c1-33-18-11-20(34-2)23-21(12-18)35-26(15-6-8-16(27)9-7-15)19(14-4-3-5-17(28)10-14)13-22(25(23,26)32)30-24(29)31/h3-12,19,22,32H,13H2,1-2H3,(H3,29,30,31)/t19-,22-,25+,26-/m0/s1
InChIKeyCOXCUSIMDYWIIS-NQCABUFKSA-N
MW543.39 g/mol
LogP4.31
Rot. Bonds5

About [(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]urea

[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]urea (PubChem CID 71462633) has the molecular formula C26H24BrFN2O5 and a molecular weight of 543.39 g/mol. Its IUPAC name is [(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]urea.

Molecular Properties

Compound Name[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]urea
PubChem CID71462633
Molecular FormulaC26H24BrFN2O5
Molecular Weight543.39 g/mol
Exact Mass542.09
IUPAC Name[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]urea
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(N)=O)[C@@]21O
InChIInChI=1S/C26H24BrFN2O5/c1-33-18-11-20(34-2)23-21(12-18)35-26(15-6-8-16(27)9-7-15)19(14-4-3-5-17(28)10-14)13-22(25(23,26)32)30-24(29)31/h3-12,19,22,32H,13H2,1-2H3,(H3,29,30,31)/t19-,22-,25+,26-/m0/s1
InChIKeyCOXCUSIMDYWIIS-NQCABUFKSA-N
XLogP4.31
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.39
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]urea?
The IUPAC name of [(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]urea (CID 71462633) is [(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]urea.
What is the SMILES notation for [(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]urea?
The canonical SMILES for [(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]urea is COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(N)=O)[C@@]21O.
What is the InChIKey of [(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]urea?
The InChIKey is COXCUSIMDYWIIS-NQCABUFKSA-N. The full InChI is InChI=1S/C26H24BrFN2O5/c1-33-18-11-20(34-2)23-21(12-18)35-26(15-6-8-16(27)9-7-15)19(14-4-3-5-17(28)10-14)13-22(25(23,26)32)30-24(29)31/h3-12,19,22,32H,13H2,1-2H3,(H3,29,30,31)/t19-,22-,25+,26-/m0/s1.
What are the key properties of [(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]urea?
[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]urea has a molecular weight of 543.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]urea is sourced from PubChem (CID 71462633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).