(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol

C27H32FN3O — CID 25142327

About (1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol

(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol (PubChem CID 25142327) has the molecular formula C27H32FN3O and a molecular weight of 433.57 g/mol. Its IUPAC name is (1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol.

Molecular Properties

• Compound Name: (1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol
• PubChem CID: 25142327
• Molecular Formula: C27H32FN3O
• Molecular Weight: 433.57 g/mol
• Exact Mass: 433.25
• IUPAC Name: (1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol
• SMILES: CN(CCCc1nc2ccccc2[nH]1)CC[C@]1(O)C[C@H]2CC[C@H]1C=C2c1ccc(F)cc1
• InChI: InChI=1S/C27H32FN3O/c1-31(15-4-7-26-29-24-5-2-3-6-25(24)30-26)16-14-27(32)18-20-8-11-21(27)17-23(20)19-9-12-22(28)13-10-19/h2-3,5-6,9-10,12-13,17,20-21,32H,4,7-8,11,14-16,18H2,1H3,(H,29,30)/t20-,21+,27+/m1/s1
• InChIKey: OWCNKIVSPNQWRA-BUEREQSYSA-N
• XLogP: 5.20
• TPSA: 52.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.57
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol?

The IUPAC name of (1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol (CID 25142327) is (1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol.

What is the SMILES notation for (1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol?

The canonical SMILES for (1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol is CN(CCCc1nc2ccccc2[nH]1)CC[C@]1(O)C[C@H]2CC[C@H]1C=C2c1ccc(F)cc1.

What is the InChIKey of (1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol?

The InChIKey is OWCNKIVSPNQWRA-BUEREQSYSA-N. The full InChI is InChI=1S/C27H32FN3O/c1-31(15-4-7-26-29-24-5-2-3-6-25(24)30-26)16-14-27(32)18-20-8-11-21(27)17-23(20)19-9-12-22(28)13-10-19/h2-3,5-6,9-10,12-13,17,20-21,32H,4,7-8,11,14-16,18H2,1H3,(H,29,30)/t20-,21+,27+/m1/s1.

What are the key properties of (1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol?

(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol has a molecular weight of 433.57 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol is sourced from PubChem (CID 25142327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).