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

C116H124F5N17O8 — CID 161438111

IUPAC1-[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
SMILESCc1ccc(NC(=O)NC2C3CC4CC2CC(C(O)CC2c5c(F)cccc5-c5cncn52)(C4)C3)cc1.O=C(Nc1ccc(F)cc1)NC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.O=C(Nc1ccccc1)NC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.O=C(Nc1cccnc1)NC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C30H33FN4O2.C29H30F2N4O2.C29H31FN4O2.C28H30FN5O2/c1-17-5-7-21(8-6-17)33-29(37)34-28-19-9-18-10-20(28)14-30(12-18,13-19)26(36)11-24-27-22(3-2-4-23(27)31)25-15-32-16-35(24)25;30-19-4-6-20(7-5-19)33-28(37)34-27-17-8-16-9-18(27)13-29(11-16,12-17)25(36)10-23-26-21(2-1-3-22(26)31)24-14-32-15-35(23)24;30-22-8-4-7-21-24-15-31-16-34(24)23(26(21)22)11-25(35)29-12-17-9-18(13-29)27(19(10-17)14-29)33-28(36)32-20-5-2-1-3-6-20;29-21-5-1-4-20-23-14-31-15-34(23)22(25(20)21)9-24(35)28-10-16-7-17(11-28)26(18(8-16)12-28)33-27(36)32-19-3-2-6-30-13-19/h2-8,15-16,18-20,24,26,28,36H,9-14H2,1H3,(H2,33,34,37);1-7,14-18,23,25,27,36H,8-13H2,(H2,33,34,37);1-8,15-19,23,25,27,35H,9-14H2,(H2,32,33,36);1-6,13-18,22,24,26,35H,7-12H2,(H2,32,33,36)
InChIKeyVYXMEBCPAOBFEH-UHFFFAOYSA-N
MW1979.37 g/mol
LogP21.28
Rot. Bonds20

About 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

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 (PubChem CID 161438111) has the molecular formula C116H124F5N17O8 and a molecular weight of 1979.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID161438111
Molecular FormulaC116H124F5N17O8
Molecular Weight1979.37 g/mol
Exact Mass1977.97
IUPAC Name1-[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
SMILESCc1ccc(NC(=O)NC2C3CC4CC2CC(C(O)CC2c5c(F)cccc5-c5cncn52)(C4)C3)cc1.O=C(Nc1ccc(F)cc1)NC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.O=C(Nc1ccccc1)NC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.O=C(Nc1cccnc1)NC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C30H33FN4O2.C29H30F2N4O2.C29H31FN4O2.C28H30FN5O2/c1-17-5-7-21(8-6-17)33-29(37)34-28-19-9-18-10-20(28)14-30(12-18,13-19)26(36)11-24-27-22(3-2-4-23(27)31)25-15-32-16-35(24)25;30-19-4-6-20(7-5-19)33-28(37)34-27-17-8-16-9-18(27)13-29(11-16,12-17)25(36)10-23-26-21(2-1-3-22(26)31)24-14-32-15-35(23)24;30-22-8-4-7-21-24-15-31-16-34(24)23(26(21)22)11-25(35)29-12-17-9-18(13-29)27(19(10-17)14-29)33-28(36)32-20-5-2-1-3-6-20;29-21-5-1-4-20-23-14-31-15-34(23)22(25(20)21)9-24(35)28-10-16-7-17(11-28)26(18(8-16)12-28)33-27(36)32-19-3-2-6-30-13-19/h2-8,15-16,18-20,24,26,28,36H,9-14H2,1H3,(H2,33,34,37);1-7,14-18,23,25,27,36H,8-13H2,(H2,33,34,37);1-8,15-19,23,25,27,35H,9-14H2,(H2,32,33,36);1-6,13-18,22,24,26,35H,7-12H2,(H2,32,33,36)
InChIKeyVYXMEBCPAOBFEH-UHFFFAOYSA-N
XLogP21.28
TPSA329.61 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001979.37
LogP ≤ 521.28
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)NC2C3CC4CC2CC(C(O)CC2c5c(F)cccc5-c5cncn52)(C4)C3)cc1.O=C(Nc1ccc(F)cc1)NC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.O=C(Nc1ccccc1)NC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.O=C(Nc1cccnc1)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-(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?
The InChIKey is VYXMEBCPAOBFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O2.C29H30F2N4O2.C29H31FN4O2.C28H30FN5O2/c1-17-5-7-21(8-6-17)33-29(37)34-28-19-9-18-10-20(28)14-30(12-18,13-19)26(36)11-24-27-22(3-2-4-23(27)31)25-15-32-16-35(24)25;30-19-4-6-20(7-5-19)33-28(37)34-27-17-8-16-9-18(27)13-29(11-16,12-17)25(36)10-23-26-21(2-1-3-22(26)31)24-14-32-15-35(23)24;30-22-8-4-7-21-24-15-31-16-34(24)23(26(21)22)11-25(35)29-12-17-9-18(13-29)27(19(10-17)14-29)33-28(36)32-20-5-2-1-3-6-20;29-21-5-1-4-20-23-14-31-15-34(23)22(25(20)21)9-24(35)28-10-16-7-17(11-28)26(18(8-16)12-28)33-27(36)32-19-3-2-6-30-13-19/h2-8,15-16,18-20,24,26,28,36H,9-14H2,1H3,(H2,33,34,37);1-7,14-18,23,25,27,36H,8-13H2,(H2,33,34,37);1-8,15-19,23,25,27,35H,9-14H2,(H2,32,33,36);1-6,13-18,22,24,26,35H,7-12H2,(H2,32,33,36).
What are the key properties of 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?
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 has a molecular weight of 1979.37 g/mol, XLogP of 21.28, 20 rotatable bonds, 12 hydrogen bond donors, and 17 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-(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 is sourced from PubChem (CID 161438111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).