1-(3,4-difluorophenyl)-3-[(1R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]urea

C30H33F3N4O2 — CID 122499217

About 1-(3,4-difluorophenyl)-3-[(1R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]urea

1-(3,4-difluorophenyl)-3-[(1R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]urea (PubChem CID 122499217) has the molecular formula C30H33F3N4O2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[(1R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]urea.

Molecular Properties

• Compound Name: 1-(3,4-difluorophenyl)-3-[(1R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]urea
• PubChem CID: 122499217
• Molecular Formula: C30H33F3N4O2
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.26
• IUPAC Name: 1-(3,4-difluorophenyl)-3-[(1R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]urea
• SMILES: CCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CCC(NC(=O)Nc3ccc(F)c(F)c3)[C@H](C2)C1
• InChI: InChI=1S/C30H33F3N4O2/c1-2-30(27(38)12-25-28-20(4-3-5-22(28)32)26-15-34-16-37(25)26)13-17-6-9-24(18(10-17)14-30)36-29(39)35-19-7-8-21(31)23(33)11-19/h3-5,7-8,11,15-18,24-25,27,38H,2,6,9-10,12-14H2,1H3,(H2,35,36,39)/t17?,18-,24?,25?,27?,30?/m1/s1
• InChIKey: MUBUPVVEECJTJE-UACJCGLESA-N
• XLogP: 6.42
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[(1R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]urea?

The IUPAC name of 1-(3,4-difluorophenyl)-3-[(1R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]urea (CID 122499217) is 1-(3,4-difluorophenyl)-3-[(1R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]urea.

What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[(1R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]urea?

The canonical SMILES for 1-(3,4-difluorophenyl)-3-[(1R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]urea is CCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CCC(NC(=O)Nc3ccc(F)c(F)c3)[C@H](C2)C1.

What is the InChIKey of 1-(3,4-difluorophenyl)-3-[(1R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]urea?

The InChIKey is MUBUPVVEECJTJE-UACJCGLESA-N. The full InChI is InChI=1S/C30H33F3N4O2/c1-2-30(27(38)12-25-28-20(4-3-5-22(28)32)26-15-34-16-37(25)26)13-17-6-9-24(18(10-17)14-30)36-29(39)35-19-7-8-21(31)23(33)11-19/h3-5,7-8,11,15-18,24-25,27,38H,2,6,9-10,12-14H2,1H3,(H2,35,36,39)/t17?,18-,24?,25?,27?,30?/m1/s1.

What are the key properties of 1-(3,4-difluorophenyl)-3-[(1R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]urea?

1-(3,4-difluorophenyl)-3-[(1R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]urea has a molecular weight of 538.61 g/mol, XLogP of 6.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-difluorophenyl)-3-[(1R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]urea is sourced from PubChem (CID 122499217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).