1-(2,4-difluorophenyl)-3-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]urea

C27H28F2N4O2 — CID 145402471

IUPAC1-(2,4-difluorophenyl)-3-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]urea
SMILESO=C(Nc1ccc(F)cc1F)NC12CCC(C(O)CC3c4ccccc4-c4cncn43)(CC1)CC2
InChIInChI=1S/C27H28F2N4O2/c28-17-5-6-21(20(29)13-17)31-25(35)32-27-10-7-26(8-11-27,9-12-27)24(34)14-22-18-3-1-2-4-19(18)23-15-30-16-33(22)23/h1-6,13,15-16,22,24,34H,7-12,14H2,(H2,31,32,35)
InChIKeyFNYXAKKOFVVSAH-UHFFFAOYSA-N
MW478.54 g/mol
LogP5.40
Rot. Bonds5

About 1-(2,4-difluorophenyl)-3-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]urea

1-(2,4-difluorophenyl)-3-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]urea (PubChem CID 145402471) has the molecular formula C27H28F2N4O2 and a molecular weight of 478.54 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]urea
PubChem CID145402471
Molecular FormulaC27H28F2N4O2
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Name1-(2,4-difluorophenyl)-3-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]urea
SMILESO=C(Nc1ccc(F)cc1F)NC12CCC(C(O)CC3c4ccccc4-c4cncn43)(CC1)CC2
InChIInChI=1S/C27H28F2N4O2/c28-17-5-6-21(20(29)13-17)31-25(35)32-27-10-7-26(8-11-27,9-12-27)24(34)14-22-18-3-1-2-4-19(18)23-15-30-16-33(22)23/h1-6,13,15-16,22,24,34H,7-12,14H2,(H2,31,32,35)
InChIKeyFNYXAKKOFVVSAH-UHFFFAOYSA-N
XLogP5.40
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]cyclohexanecarboxamide
CID 145402359
1-cyclopropyl-3-[4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]-1-bicyclo[2.2.2]octanyl]urea
CID 163682818
N-[(4-fluorophenyl)methyl]-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide
CID 145402270
1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 122499336
4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]bicyclo[2.2.2]octane-1-carboxamide
CID 145402347
4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-one
CID 118917009
1-[4-(difluoromethylidene)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 70874445
3-(4-fluorophenyl)-N-(5H-imidazo[5,1-a]isoindol-5-ylmethyl)benzamide
CID 145351905
3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile
CID 134203165
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-(1,3-thiazol-5-yl)ethanol
CID 70874895
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 142300346
4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-(2-phenylethyl)bicyclo[3.2.2]nonane-1-carboxamide
CID 163875829

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]urea (CID 145402471) is 1-(2,4-difluorophenyl)-3-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]urea is O=C(Nc1ccc(F)cc1F)NC12CCC(C(O)CC3c4ccccc4-c4cncn43)(CC1)CC2.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]urea?
The InChIKey is FNYXAKKOFVVSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O2/c28-17-5-6-21(20(29)13-17)31-25(35)32-27-10-7-26(8-11-27,9-12-27)24(34)14-22-18-3-1-2-4-19(18)23-15-30-16-33(22)23/h1-6,13,15-16,22,24,34H,7-12,14H2,(H2,31,32,35).
What are the key properties of 1-(2,4-difluorophenyl)-3-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]urea?
1-(2,4-difluorophenyl)-3-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]urea has a molecular weight of 478.54 g/mol, XLogP of 5.40, 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-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-bicyclo[2.2.2]octanyl]urea is sourced from PubChem (CID 145402471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).