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

C27H32FN3O — CID 68737380

IUPAC(4S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol
SMILESCN(CCCc1nc2ccccc2[nH]1)CCC1(O)C[C@@H]2CCC1C=C2c1ccc(F)cc1
InChIInChI=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?/m0/s1
InChIKeyOWCNKIVSPNQWRA-HRNLXJSNSA-N
MW433.57 g/mol
LogP5.20
Rot. Bonds8

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

(4S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol (PubChem CID 68737380) has the molecular formula C27H32FN3O and a molecular weight of 433.57 g/mol. Its IUPAC name is (4S)-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(4S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol
PubChem CID68737380
Molecular FormulaC27H32FN3O
Molecular Weight433.57 g/mol
Exact Mass433.25
IUPAC Name(4S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol
SMILESCN(CCCc1nc2ccccc2[nH]1)CCC1(O)C[C@@H]2CCC1C=C2c1ccc(F)cc1
InChIInChI=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?/m0/s1
InChIKeyOWCNKIVSPNQWRA-HRNLXJSNSA-N
XLogP5.20
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-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 (4S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol (CID 68737380) is (4S)-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 (4S)-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 (4S)-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)CCC1(O)C[C@@H]2CCC1C=C2c1ccc(F)cc1.
What is the InChIKey of (4S)-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-HRNLXJSNSA-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?/m0/s1.
What are the key properties of (4S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-(4-fluorophenyl)bicyclo[2.2.2]oct-5-en-2-ol?
(4S)-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 (4S)-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 68737380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).