(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]cyclohepta-1,3,5-trien-1-yl]oxy-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol

C26H32ClFIN3O3 — CID 167586132

About (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]cyclohepta-1,3,5-trien-1-yl]oxy-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol

(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]cyclohepta-1,3,5-trien-1-yl]oxy-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol (PubChem CID 167586132) has the molecular formula C26H32ClFIN3O3 and a molecular weight of 614.92 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]cyclohepta-1,3,5-trien-1-yl]oxy-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]cyclohepta-1,3,5-trien-1-yl]oxy-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol
• PubChem CID: 167586132
• Molecular Formula: C26H32ClFIN3O3
• Molecular Weight: 614.92 g/mol
• Exact Mass: 614.12
• IUPAC Name: (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]cyclohepta-1,3,5-trien-1-yl]oxy-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol
• SMILES: C[C@H](CCl)COc1ccc(C(C)(C)C2=CC=C(OC[C@@H](O)Cn3cc(C[18F])nn3)CC=C2)cc1I
• InChI: InChI=1S/C26H32ClFIN3O3/c1-18(12-27)16-35-25-10-8-20(11-24(25)29)26(2,3)19-5-4-6-23(9-7-19)34-17-22(33)15-32-14-21(13-28)30-31-32/h4-5,7-11,14,18,22,33H,6,12-13,15-17H2,1-3H3/t18-,22+/m1/s1/i28-1
• InChIKey: DNEWXDSIDGOEJQ-BKQXNXDXSA-N
• XLogP: 5.73
• TPSA: 69.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.92
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]cyclohepta-1,3,5-trien-1-yl]oxy-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol?

The IUPAC name of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]cyclohepta-1,3,5-trien-1-yl]oxy-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol (CID 167586132) is (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]cyclohepta-1,3,5-trien-1-yl]oxy-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]cyclohepta-1,3,5-trien-1-yl]oxy-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]cyclohepta-1,3,5-trien-1-yl]oxy-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol is C[C@H](CCl)COc1ccc(C(C)(C)C2=CC=C(OC[C@@H](O)Cn3cc(C[18F])nn3)CC=C2)cc1I.

What is the InChIKey of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]cyclohepta-1,3,5-trien-1-yl]oxy-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol?

The InChIKey is DNEWXDSIDGOEJQ-BKQXNXDXSA-N. The full InChI is InChI=1S/C26H32ClFIN3O3/c1-18(12-27)16-35-25-10-8-20(11-24(25)29)26(2,3)19-5-4-6-23(9-7-19)34-17-22(33)15-32-14-21(13-28)30-31-32/h4-5,7-11,14,18,22,33H,6,12-13,15-17H2,1-3H3/t18-,22+/m1/s1/i28-1.

What are the key properties of (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]cyclohepta-1,3,5-trien-1-yl]oxy-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol?

(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]cyclohepta-1,3,5-trien-1-yl]oxy-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol has a molecular weight of 614.92 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]cyclohepta-1,3,5-trien-1-yl]oxy-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol is sourced from PubChem (CID 167586132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).