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

C26H23ClFNO5 — CID 71451931

IUPACN-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-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(Cl)cc3)[C@H](c3cccc(F)c3)C[C@H](NC=O)[C@@]21O
InChIInChI=1S/C26H23ClFNO5/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
InChIKeySIUHRIREEOGTCY-JWWGNVLFSA-N
MW483.92 g/mol
LogP4.27
Rot. Bonds6

About N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-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-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide (PubChem CID 71451931) has the molecular formula C26H23ClFNO5 and a molecular weight of 483.92 g/mol. Its IUPAC name is N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-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-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide
PubChem CID71451931
Molecular FormulaC26H23ClFNO5
Molecular Weight483.92 g/mol
Exact Mass483.12
IUPAC NameN-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-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(Cl)cc3)[C@H](c3cccc(F)c3)C[C@H](NC=O)[C@@]21O
InChIInChI=1S/C26H23ClFNO5/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
InChIKeySIUHRIREEOGTCY-JWWGNVLFSA-N
XLogP4.27
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 54.27
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-chlorophenyl)-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-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide (CID 71451931) is N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(Cl)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-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide?
The InChIKey is SIUHRIREEOGTCY-JWWGNVLFSA-N. The full InChI is InChI=1S/C26H23ClFNO5/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-chlorophenyl)-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-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide has a molecular weight of 483.92 g/mol, XLogP of 4.27, 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-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]formamide is sourced from PubChem (CID 71451931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).