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-phenylethanone

C30H34FN3O2 — CID 122498949

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-phenylethanone
SMILESCCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CCN(C(=O)Cc3ccccc3)C(C2)C1
InChIInChI=1S/C30H34FN3O2/c1-2-30(27(35)15-25-29-23(9-6-10-24(29)31)26-18-32-19-34(25)26)16-21-11-12-33(22(13-21)17-30)28(36)14-20-7-4-3-5-8-20/h3-10,18-19,21-22,25,27,35H,2,11-17H2,1H3
InChIKeyHRVTYBDTPSXOFT-UHFFFAOYSA-N
MW487.62 g/mol
LogP5.38
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-phenylethanone

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-phenylethanone (PubChem CID 122498949) has the molecular formula C30H34FN3O2 and a molecular weight of 487.62 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-phenylethanone.

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-phenylethanone
PubChem CID122498949
Molecular FormulaC30H34FN3O2
Molecular Weight487.62 g/mol
Exact Mass487.26
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-phenylethanone
SMILESCCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CCN(C(=O)Cc3ccccc3)C(C2)C1
InChIInChI=1S/C30H34FN3O2/c1-2-30(27(35)15-25-29-23(9-6-10-24(29)31)26-18-32-19-34(25)26)16-21-11-12-33(22(13-21)17-30)28(36)14-20-7-4-3-5-8-20/h3-10,18-19,21-22,25,27,35H,2,11-17H2,1H3
InChIKeyHRVTYBDTPSXOFT-UHFFFAOYSA-N
XLogP5.38
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.38
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-phenylethanone 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-phenylethanone?
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-phenylethanone (CID 122498949) 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-phenylethanone.
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-phenylethanone?
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-phenylethanone is CCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CCN(C(=O)Cc3ccccc3)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-phenylethanone?
The InChIKey is HRVTYBDTPSXOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O2/c1-2-30(27(35)15-25-29-23(9-6-10-24(29)31)26-18-32-19-34(25)26)16-21-11-12-33(22(13-21)17-30)28(36)14-20-7-4-3-5-8-20/h3-10,18-19,21-22,25,27,35H,2,11-17H2,1H3.
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-phenylethanone?
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-phenylethanone has a molecular weight of 487.62 g/mol, XLogP of 5.38, 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-phenylethanone is sourced from PubChem (CID 122498949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).