2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid

C25H30FN3O3 — CID 134204402

IUPAC2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid
SMILESO=C(O)CNCC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C25H30FN3O3/c26-19-3-1-2-17-21-11-28-13-29(21)20(24(17)19)6-22(30)25-7-14-4-15(8-25)18(16(5-14)9-25)10-27-12-23(31)32/h1-3,11,13-16,18,20,22,27,30H,4-10,12H2,(H,31,32)
InChIKeyCRDPOOSVWXZRIG-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.46
Rot. Bonds7

About 2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid

2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid (PubChem CID 134204402) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid
PubChem CID134204402
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid
SMILESO=C(O)CNCC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C25H30FN3O3/c26-19-3-1-2-17-21-11-28-13-29(21)20(24(17)19)6-22(30)25-7-14-4-15(8-25)18(16(5-14)9-25)10-27-12-23(31)32/h1-3,11,13-16,18,20,22,27,30H,4-10,12H2,(H,31,32)
InChIKeyCRDPOOSVWXZRIG-UHFFFAOYSA-N
XLogP3.46
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid?
The IUPAC name of 2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid (CID 134204402) is 2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid?
The canonical SMILES for 2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid is O=C(O)CNCC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.
What is the InChIKey of 2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid?
The InChIKey is CRDPOOSVWXZRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c26-19-3-1-2-17-21-11-28-13-29(21)20(24(17)19)6-22(30)25-7-14-4-15(8-25)18(16(5-14)9-25)10-27-12-23(31)32/h1-3,11,13-16,18,20,22,27,30H,4-10,12H2,(H,31,32).
What are the key properties of 2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid?
2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid has a molecular weight of 439.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid is sourced from PubChem (CID 134204402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).