1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-methylurea

C24H29FN4O2 — CID 122499020

IUPAC1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-methylurea
SMILESCNC(=O)NC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C24H29FN4O2/c1-26-23(31)28-22-14-5-13-6-15(22)10-24(8-13,9-14)20(30)7-18-21-16(3-2-4-17(21)25)19-11-27-12-29(18)19/h2-4,11-15,18,20,22,30H,5-10H2,1H3,(H2,26,28,31)
InChIKeyJTGBMTHIFCVNIW-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.47
Rot. Bonds4

About 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-methylurea

1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-methylurea (PubChem CID 122499020) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-methylurea.

Molecular Properties

Compound Name1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-methylurea
PubChem CID122499020
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-methylurea
SMILESCNC(=O)NC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C24H29FN4O2/c1-26-23(31)28-22-14-5-13-6-15(22)10-24(8-13,9-14)20(30)7-18-21-16(3-2-4-17(21)25)19-11-27-12-29(18)19/h2-4,11-15,18,20,22,30H,5-10H2,1H3,(H2,26,28,31)
InChIKeyJTGBMTHIFCVNIW-UHFFFAOYSA-N
XLogP3.47
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-methylurea?
The IUPAC name of 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-methylurea (CID 122499020) is 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-methylurea.
What is the SMILES notation for 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-methylurea?
The canonical SMILES for 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-methylurea is CNC(=O)NC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.
What is the InChIKey of 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-methylurea?
The InChIKey is JTGBMTHIFCVNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-26-23(31)28-22-14-5-13-6-15(22)10-24(8-13,9-14)20(30)7-18-21-16(3-2-4-17(21)25)19-11-27-12-29(18)19/h2-4,11-15,18,20,22,30H,5-10H2,1H3,(H2,26,28,31).
What are the key properties of 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-methylurea?
1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-methylurea has a molecular weight of 424.52 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-methylurea is sourced from PubChem (CID 122499020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).