2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone

C28H32F2N2O3 — CID 10050883

About 2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone

2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone (PubChem CID 10050883) has the molecular formula C28H32F2N2O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone.

Molecular Properties

• Compound Name: 2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone
• PubChem CID: 10050883
• Molecular Formula: C28H32F2N2O3
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.24
• IUPAC Name: 2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone
• SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)C[18F]
• InChI: InChI=1S/C28H32F2N2O3/c1-26-12-16-15-31-32(19-6-4-18(30)5-7-19)22(16)11-17(26)3-8-20-21-9-10-28(35,24(34)14-29)27(21,2)13-23(33)25(20)26/h4-7,11,15,20-21,23,25,33,35H,3,8-10,12-14H2,1-2H3/t20?,21?,23?,25?,26-,27-,28-/m0/s1/i29-1
• InChIKey: OJKUREGQWWDLDK-BMDPFJBOSA-N
• XLogP: 4.43
• TPSA: 75.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone?

The IUPAC name of 2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone (CID 10050883) is 2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone.

What is the SMILES notation for 2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone?

The canonical SMILES for 2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)C[18F].

What is the InChIKey of 2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone?

The InChIKey is OJKUREGQWWDLDK-BMDPFJBOSA-N. The full InChI is InChI=1S/C28H32F2N2O3/c1-26-12-16-15-31-32(19-6-4-18(30)5-7-19)22(16)11-17(26)3-8-20-21-9-10-28(35,24(34)14-29)27(21,2)13-23(33)25(20)26/h4-7,11,15,20-21,23,25,33,35H,3,8-10,12-14H2,1-2H3/t20?,21?,23?,25?,26-,27-,28-/m0/s1/i29-1.

What are the key properties of 2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone?

2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone has a molecular weight of 481.57 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone is sourced from PubChem (CID 10050883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).