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

C30H34F2N4O2 — CID 122499324

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

1-[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]-3-(4-fluorophenyl)urea (PubChem CID 122499324) has the molecular formula C30H34F2N4O2 and a molecular weight of 520.62 g/mol. Its IUPAC name is 1-[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]-3-(4-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]-3-(4-fluorophenyl)urea
• PubChem CID: 122499324
• Molecular Formula: C30H34F2N4O2
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.26
• IUPAC Name: 1-[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]-3-(4-fluorophenyl)urea
• SMILES: CCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C(C2)C1
• InChI: InChI=1S/C30H34F2N4O2/c1-2-30(27(37)13-25-28-22(4-3-5-23(28)32)26-16-33-17-36(25)26)14-18-6-11-24(19(12-18)15-30)35-29(38)34-21-9-7-20(31)8-10-21/h3-5,7-10,16-19,24-25,27,37H,2,6,11-15H2,1H3,(H2,34,35,38)/t18?,19?,24-,25?,27?,30?/m1/s1
• InChIKey: OYSARBVYOVELRT-PDTRXQSDSA-N
• XLogP: 6.28
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]-3-(4-fluorophenyl)urea (CID 122499324) is 1-[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]-3-(4-fluorophenyl)urea.

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

The canonical SMILES for 1-[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]-3-(4-fluorophenyl)urea is CCC1(C(O)CC2c3c(F)cccc3-c3cncn32)CC2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C(C2)C1.

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

The InChIKey is OYSARBVYOVELRT-PDTRXQSDSA-N. The full InChI is InChI=1S/C30H34F2N4O2/c1-2-30(27(37)13-25-28-22(4-3-5-23(28)32)26-16-33-17-36(25)26)14-18-6-11-24(19(12-18)15-30)35-29(38)34-21-9-7-20(31)8-10-21/h3-5,7-10,16-19,24-25,27,37H,2,6,11-15H2,1H3,(H2,34,35,38)/t18?,19?,24-,25?,27?,30?/m1/s1.

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

1-[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]-3-(4-fluorophenyl)urea has a molecular weight of 520.62 g/mol, XLogP of 6.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-7-ethyl-7-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-bicyclo[3.3.1]nonanyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 122499324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).