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

C28H36FN5O2 — CID 134204581

IUPAC1-(cyclobutylmethyl)-3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]amino]urea
SMILESO=C(NCC1CCC1)NNC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C28H36FN5O2/c29-21-6-2-5-20-23-14-30-15-34(23)22(25(20)21)9-24(35)28-10-17-7-18(11-28)26(19(8-17)12-28)32-33-27(36)31-13-16-3-1-4-16/h2,5-6,14-19,22,24,26,32,35H,1,3-4,7-13H2,(H2,31,33,36)
InChIKeyPXQYDNPBEJFLML-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.14
Rot. Bonds7

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

1-(cyclobutylmethyl)-3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]amino]urea (PubChem CID 134204581) has the molecular formula C28H36FN5O2 and a molecular weight of 493.63 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]amino]urea.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]amino]urea
PubChem CID134204581
Molecular FormulaC28H36FN5O2
Molecular Weight493.63 g/mol
Exact Mass493.29
IUPAC Name1-(cyclobutylmethyl)-3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]amino]urea
SMILESO=C(NCC1CCC1)NNC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C28H36FN5O2/c29-21-6-2-5-20-23-14-30-15-34(23)22(25(20)21)9-24(35)28-10-17-7-18(11-28)26(19(8-17)12-28)32-33-27(36)31-13-16-3-1-4-16/h2,5-6,14-19,22,24,26,32,35H,1,3-4,7-13H2,(H2,31,33,36)
InChIKeyPXQYDNPBEJFLML-UHFFFAOYSA-N
XLogP4.14
TPSA91.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole
CID 134204452
2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid
CID 122499242
2-[[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]acetic acid
CID 122499032
2-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]methylamino]acetic acid
CID 134204402
5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol
CID 134195143
5-[(1S)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol
CID 134195144
N-[5-[(1S)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-1-phenylmethanesulfonamide
CID 138962015
[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl] dihydrogen phosphate
CID 134195247
5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]adamantane-2-carbonitrile
CID 122499154
2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-(2-phenylethoxy)-1-adamantyl]ethanol
CID 134195213
1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-(4-fluorophenyl)urea;1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-(4-methylphenyl)urea;1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-phenylurea;1-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]-3-pyridin-3-ylurea
CID 161438111
(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol
CID 122498747

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]amino]urea?
The IUPAC name of 1-(cyclobutylmethyl)-3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]amino]urea (CID 134204581) is 1-(cyclobutylmethyl)-3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]amino]urea.
What is the SMILES notation for 1-(cyclobutylmethyl)-3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]amino]urea?
The canonical SMILES for 1-(cyclobutylmethyl)-3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]amino]urea is O=C(NCC1CCC1)NNC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.
What is the InChIKey of 1-(cyclobutylmethyl)-3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]amino]urea?
The InChIKey is PXQYDNPBEJFLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O2/c29-21-6-2-5-20-23-14-30-15-34(23)22(25(20)21)9-24(35)28-10-17-7-18(11-28)26(19(8-17)12-28)32-33-27(36)31-13-16-3-1-4-16/h2,5-6,14-19,22,24,26,32,35H,1,3-4,7-13H2,(H2,31,33,36).
What are the key properties of 1-(cyclobutylmethyl)-3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]amino]urea?
1-(cyclobutylmethyl)-3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]amino]urea has a molecular weight of 493.63 g/mol, XLogP of 4.14, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]amino]urea is sourced from PubChem (CID 134204581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).