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

C26H23BrFNO6 — CID 70880933

IUPAC(1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3cccc(F)c3)[C@@H](C(N)=O)[C@@H](O)[C@@]21O
InChIInChI=1S/C26H23BrFNO6/c1-33-17-11-18(34-2)22-19(12-17)35-26(14-6-8-15(27)9-7-14)21(13-4-3-5-16(28)10-13)20(24(29)31)23(30)25(22,26)32/h3-12,20-21,23,30,32H,1-2H3,(H2,29,31)/t20-,21-,23-,25+,26+/m1/s1
InChIKeyNQTLNWZYQVTYSQ-VRFYTPIESA-N
MW544.37 g/mol
LogP3.34
Rot. Bonds5

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

(1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (PubChem CID 70880933) has the molecular formula C26H23BrFNO6 and a molecular weight of 544.37 g/mol. Its IUPAC name is (1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
PubChem CID70880933
Molecular FormulaC26H23BrFNO6
Molecular Weight544.37 g/mol
Exact Mass543.07
IUPAC Name(1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3cccc(F)c3)[C@@H](C(N)=O)[C@@H](O)[C@@]21O
InChIInChI=1S/C26H23BrFNO6/c1-33-17-11-18(34-2)22-19(12-17)35-26(14-6-8-15(27)9-7-14)21(13-4-3-5-16(28)10-13)20(24(29)31)23(30)25(22,26)32/h3-12,20-21,23,30,32H,1-2H3,(H2,29,31)/t20-,21-,23-,25+,26+/m1/s1
InChIKeyNQTLNWZYQVTYSQ-VRFYTPIESA-N
XLogP3.34
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.37
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The IUPAC name of (1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (CID 70880933) is (1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The canonical SMILES for (1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3cccc(F)c3)[C@@H](C(N)=O)[C@@H](O)[C@@]21O.
What is the InChIKey of (1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The InChIKey is NQTLNWZYQVTYSQ-VRFYTPIESA-N. The full InChI is InChI=1S/C26H23BrFNO6/c1-33-17-11-18(34-2)22-19(12-17)35-26(14-6-8-15(27)9-7-14)21(13-4-3-5-16(28)10-13)20(24(29)31)23(30)25(22,26)32/h3-12,20-21,23,30,32H,1-2H3,(H2,29,31)/t20-,21-,23-,25+,26+/m1/s1.
What are the key properties of (1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
(1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide has a molecular weight of 544.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is sourced from PubChem (CID 70880933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).