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]acetamide

C27H25BrFNO5 — CID 67949366

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]acetamide
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(C)=O)[C@@]21O
InChIInChI=1S/C27H25BrFNO5/c1-15(31)30-24-14-21(16-5-4-6-19(29)11-16)27(17-7-9-18(28)10-8-17)26(24,32)25-22(34-3)12-20(33-2)13-23(25)35-27/h4-13,21,24,32H,14H2,1-3H3,(H,30,31)/t21-,24-,26+,27-/m0/s1
InChIKeyFUVHOVJEMAVOPK-QYNQJEERSA-N
MW542.40 g/mol
LogP4.77
Rot. Bonds5

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]acetamide

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]acetamide (PubChem CID 67949366) has the molecular formula C27H25BrFNO5 and a molecular weight of 542.40 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]acetamide.

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]acetamide
PubChem CID67949366
Molecular FormulaC27H25BrFNO5
Molecular Weight542.40 g/mol
Exact Mass541.09
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]acetamide
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(C)=O)[C@@]21O
InChIInChI=1S/C27H25BrFNO5/c1-15(31)30-24-14-21(16-5-4-6-19(29)11-16)27(17-7-9-18(28)10-8-17)26(24,32)25-22(34-3)12-20(33-2)13-23(25)35-27/h4-13,21,24,32H,14H2,1-3H3,(H,30,31)/t21-,24-,26+,27-/m0/s1
InChIKeyFUVHOVJEMAVOPK-QYNQJEERSA-N
XLogP4.77
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.40
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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]acetamide with MolForge

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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]acetamide?
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]acetamide (CID 67949366) 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]acetamide.
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]acetamide?
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]acetamide is COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(C)=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]acetamide?
The InChIKey is FUVHOVJEMAVOPK-QYNQJEERSA-N. The full InChI is InChI=1S/C27H25BrFNO5/c1-15(31)30-24-14-21(16-5-4-6-19(29)11-16)27(17-7-9-18(28)10-8-17)26(24,32)25-22(34-3)12-20(33-2)13-23(25)35-27/h4-13,21,24,32H,14H2,1-3H3,(H,30,31)/t21-,24-,26+,27-/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]acetamide?
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]acetamide has a molecular weight of 542.40 g/mol, XLogP of 4.77, 5 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]acetamide is sourced from PubChem (CID 67949366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).