1-(2,4-difluorophenyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea

C29H29F3N4O2 — CID 122499234

IUPAC1-(2,4-difluorophenyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea
SMILESO=C(Nc1ccc(F)cc1F)NC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C29H29F3N4O2/c30-18-4-5-22(21(32)8-18)34-28(38)35-27-16-6-15-7-17(27)12-29(10-15,11-16)25(37)9-23-26-19(2-1-3-20(26)31)24-13-33-14-36(23)24/h1-5,8,13-17,23,25,27,37H,6-7,9-12H2,(H2,34,35,38)
InChIKeyUFFUEKMTDXQQSP-UHFFFAOYSA-N
MW522.57 g/mol
LogP5.64
Rot. Bonds5

About 1-(2,4-difluorophenyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea

1-(2,4-difluorophenyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea (PubChem CID 122499234) has the molecular formula C29H29F3N4O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea
PubChem CID122499234
Molecular FormulaC29H29F3N4O2
Molecular Weight522.57 g/mol
Exact Mass522.22
IUPAC Name1-(2,4-difluorophenyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea
SMILESO=C(Nc1ccc(F)cc1F)NC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C29H29F3N4O2/c30-18-4-5-22(21(32)8-18)34-28(38)35-27-16-6-15-7-17(27)12-29(10-15,11-16)25(37)9-23-26-19(2-1-3-20(26)31)24-13-33-14-36(23)24/h1-5,8,13-17,23,25,27,37H,6-7,9-12H2,(H2,34,35,38)
InChIKeyUFFUEKMTDXQQSP-UHFFFAOYSA-N
XLogP5.64
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea (CID 122499234) is 1-(2,4-difluorophenyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea is O=C(Nc1ccc(F)cc1F)NC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea?
The InChIKey is UFFUEKMTDXQQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O2/c30-18-4-5-22(21(32)8-18)34-28(38)35-27-16-6-15-7-17(27)12-29(10-15,11-16)25(37)9-23-26-19(2-1-3-20(26)31)24-13-33-14-36(23)24/h1-5,8,13-17,23,25,27,37H,6-7,9-12H2,(H2,34,35,38).
What are the key properties of 1-(2,4-difluorophenyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea?
1-(2,4-difluorophenyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea has a molecular weight of 522.57 g/mol, XLogP of 5.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]urea is sourced from PubChem (CID 122499234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).