1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone

C30H33F2N3O2 — CID 122498955

IUPAC1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone
SMILESCCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CCN(C(=O)Cc3ccc(F)cc3)C(C2)C1
InChIInChI=1S/C30H33F2N3O2/c1-2-30(27(36)14-25-29-23(4-3-5-24(29)32)26-17-33-18-35(25)26)15-20-10-11-34(22(12-20)16-30)28(37)13-19-6-8-21(31)9-7-19/h3-9,17-18,20,22,25,27,36H,2,10-16H2,1H3
InChIKeyNOIZEIFMKORMAH-UHFFFAOYSA-N
MW505.61 g/mol
LogP5.52
Rot. Bonds6

About 1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone

1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 122498955) has the molecular formula C30H33F2N3O2 and a molecular weight of 505.61 g/mol. Its IUPAC name is 1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone
PubChem CID122498955
Molecular FormulaC30H33F2N3O2
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Name1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone
SMILESCCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CCN(C(=O)Cc3ccc(F)cc3)C(C2)C1
InChIInChI=1S/C30H33F2N3O2/c1-2-30(27(36)14-25-29-23(4-3-5-24(29)32)26-17-33-18-35(25)26)15-20-10-11-34(22(12-20)16-30)28(37)13-19-6-8-21(31)9-7-19/h3-9,17-18,20,22,25,27,36H,2,10-16H2,1H3
InChIKeyNOIZEIFMKORMAH-UHFFFAOYSA-N
XLogP5.52
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone (CID 122498955) is 1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone is CCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CCN(C(=O)Cc3ccc(F)cc3)C(C2)C1.
What is the InChIKey of 1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is NOIZEIFMKORMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N3O2/c1-2-30(27(36)14-25-29-23(4-3-5-24(29)32)26-17-33-18-35(25)26)15-20-10-11-34(22(12-20)16-30)28(37)13-19-6-8-21(31)9-7-19/h3-9,17-18,20,22,25,27,36H,2,10-16H2,1H3.
What are the key properties of 1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone?
1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 505.61 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azabicyclo[3.3.1]nonan-2-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 122498955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).