N-[(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]formamide

C26H23BrFNO5 — CID 71460950

IUPACN-[(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]formamide
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3cccc(F)c3)C[C@H](NC=O)[C@@]21O
InChIInChI=1S/C26H23BrFNO5/c1-32-19-11-21(33-2)24-22(12-19)34-26(16-6-8-17(27)9-7-16)20(15-4-3-5-18(28)10-15)13-23(29-14-30)25(24,26)31/h3-12,14,20,23,31H,13H2,1-2H3,(H,29,30)/t20-,23-,25+,26-/m0/s1
InChIKeyLKNUGCKHKNWAFN-JWWGNVLFSA-N
MW528.37 g/mol
LogP4.38
Rot. Bonds6

About N-[(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]formamide

N-[(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]formamide (PubChem CID 71460950) has the molecular formula C26H23BrFNO5 and a molecular weight of 528.37 g/mol. Its IUPAC name is N-[(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]formamide.

Molecular Properties

Compound NameN-[(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]formamide
PubChem CID71460950
Molecular FormulaC26H23BrFNO5
Molecular Weight528.37 g/mol
Exact Mass527.07
IUPAC NameN-[(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]formamide
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3cccc(F)c3)C[C@H](NC=O)[C@@]21O
InChIInChI=1S/C26H23BrFNO5/c1-32-19-11-21(33-2)24-22(12-19)34-26(16-6-8-17(27)9-7-16)20(15-4-3-5-18(28)10-15)13-23(29-14-30)25(24,26)31/h3-12,14,20,23,31H,13H2,1-2H3,(H,29,30)/t20-,23-,25+,26-/m0/s1
InChIKeyLKNUGCKHKNWAFN-JWWGNVLFSA-N
XLogP4.38
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.37
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(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]formamide?
The IUPAC name of N-[(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]formamide (CID 71460950) is N-[(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]formamide.
What is the SMILES notation for N-[(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]formamide?
The canonical SMILES for N-[(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]formamide is COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3cccc(F)c3)C[C@H](NC=O)[C@@]21O.
What is the InChIKey of N-[(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]formamide?
The InChIKey is LKNUGCKHKNWAFN-JWWGNVLFSA-N. The full InChI is InChI=1S/C26H23BrFNO5/c1-32-19-11-21(33-2)24-22(12-19)34-26(16-6-8-17(27)9-7-16)20(15-4-3-5-18(28)10-15)13-23(29-14-30)25(24,26)31/h3-12,14,20,23,31H,13H2,1-2H3,(H,29,30)/t20-,23-,25+,26-/m0/s1.
What are the key properties of N-[(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]formamide?
N-[(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]formamide has a molecular weight of 528.37 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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]formamide is sourced from PubChem (CID 71460950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).