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

C27H26BrNO5 — CID 50994764

IUPACN-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@@H](NC(C)=O)[C@@]21O
InChIInChI=1S/C27H26BrNO5/c1-16(30)29-24-15-21(17-7-5-4-6-8-17)27(18-9-11-19(28)12-10-18)26(24,31)25-22(33-3)13-20(32-2)14-23(25)34-27/h4-14,21,24,31H,15H2,1-3H3,(H,29,30)/t21-,24+,26+,27-/m0/s1
InChIKeyADORYWVBMAFFJU-MPYVGDORSA-N
MW524.41 g/mol
LogP4.63
Rot. Bonds5

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

N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide (PubChem CID 50994764) has the molecular formula C27H26BrNO5 and a molecular weight of 524.41 g/mol. Its IUPAC name is N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide
PubChem CID50994764
Molecular FormulaC27H26BrNO5
Molecular Weight524.41 g/mol
Exact Mass523.10
IUPAC NameN-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@@H](NC(C)=O)[C@@]21O
InChIInChI=1S/C27H26BrNO5/c1-16(30)29-24-15-21(17-7-5-4-6-8-17)27(18-9-11-19(28)12-10-18)26(24,31)25-22(33-3)13-20(32-2)14-23(25)34-27/h4-14,21,24,31H,15H2,1-3H3,(H,29,30)/t21-,24+,26+,27-/m0/s1
InChIKeyADORYWVBMAFFJU-MPYVGDORSA-N
XLogP4.63
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.41
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-2-(dimethylamino)acetamide
CID 67610102
[8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate
CID 72817575
3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 163104968
N-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide
CID 171783101
(1S,3R,3aS,8bR)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 45488782
(1R,2R,3S,3aR,8bS)-1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid
CID 44575584
1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 139416960
(1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 155387362
(1R,2R,3S,3aR,8bR)-3a-(4-bromophenyl)-N-(dimethylsulfamoyl)-1-hydroxy-6,8-dimethoxy-8b-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 176968978
(1R,2R,3aR)-2-amino-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 167066135
6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid
CID 170732891
6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide
CID 170732881

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide?
The IUPAC name of N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide (CID 50994764) is N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide.
What is the SMILES notation for N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide?
The canonical SMILES for N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide is COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Br)cc3)[C@H](c3ccccc3)C[C@@H](NC(C)=O)[C@@]21O.
What is the InChIKey of N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide?
The InChIKey is ADORYWVBMAFFJU-MPYVGDORSA-N. The full InChI is InChI=1S/C27H26BrNO5/c1-16(30)29-24-15-21(17-7-5-4-6-8-17)27(18-9-11-19(28)12-10-18)26(24,31)25-22(33-3)13-20(32-2)14-23(25)34-27/h4-14,21,24,31H,15H2,1-3H3,(H,29,30)/t21-,24+,26+,27-/m0/s1.
What are the key properties of N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide?
N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide has a molecular weight of 524.41 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S,3aR,8bS)-3a-(4-bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]acetamide is sourced from PubChem (CID 50994764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).