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

C29H30BrFN2O5 — CID 67610102

IUPACN-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-2-(dimethylamino)acetamide
SMILESCOc1cc(OC)c2c(c1)OC1(c3ccc(Br)cc3)C(c3cccc(F)c3)CC(NC(=O)CN(C)C)C21O
InChIInChI=1S/C29H30BrFN2O5/c1-33(2)16-26(34)32-25-15-22(17-6-5-7-20(31)12-17)29(18-8-10-19(30)11-9-18)28(25,35)27-23(37-4)13-21(36-3)14-24(27)38-29/h5-14,22,25,35H,15-16H2,1-4H3,(H,32,34)
InChIKeyLRTOWHTXLPLLQA-UHFFFAOYSA-N
MW585.47 g/mol
LogP4.31
Rot. Bonds7

About 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

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 (PubChem CID 67610102) has the molecular formula C29H30BrFN2O5 and a molecular weight of 585.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-2-(dimethylamino)acetamide
PubChem CID67610102
Molecular FormulaC29H30BrFN2O5
Molecular Weight585.47 g/mol
Exact Mass584.13
IUPAC NameN-[3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-2-(dimethylamino)acetamide
SMILESCOc1cc(OC)c2c(c1)OC1(c3ccc(Br)cc3)C(c3cccc(F)c3)CC(NC(=O)CN(C)C)C21O
InChIInChI=1S/C29H30BrFN2O5/c1-33(2)16-26(34)32-25-15-22(17-6-5-7-20(31)12-17)29(18-8-10-19(30)11-9-18)28(25,35)27-23(37-4)13-21(36-3)14-24(27)38-29/h5-14,22,25,35H,15-16H2,1-4H3,(H,32,34)
InChIKeyLRTOWHTXLPLLQA-UHFFFAOYSA-N
XLogP4.31
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.47
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OC)c2c(c1)OC1(c3ccc(Br)cc3)C(c3cccc(F)c3)CC(NC(=O)CN(C)C)C21O.
What is the InChIKey of 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?
The InChIKey is LRTOWHTXLPLLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrFN2O5/c1-33(2)16-26(34)32-25-15-22(17-6-5-7-20(31)12-17)29(18-8-10-19(30)11-9-18)28(25,35)27-23(37-4)13-21(36-3)14-24(27)38-29/h5-14,22,25,35H,15-16H2,1-4H3,(H,32,34).
What are the key properties of 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?
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 has a molecular weight of 585.47 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67610102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).