(2S)-1-(benzimidazol-1-yl)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol

C18H24N2O2 — CID 98503119

IUPAC(2S)-1-(benzimidazol-1-yl)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol
SMILESO[C@H](COC[C@H]1C[C@H]2CC[C@H]1C2)Cn1cnc2ccccc21
InChIInChI=1S/C18H24N2O2/c21-16(9-20-12-19-17-3-1-2-4-18(17)20)11-22-10-15-8-13-5-6-14(15)7-13/h1-4,12-16,21H,5-11H2/t13-,14-,15+,16-/m0/s1
InChIKeyCIJJBJLKHGUXOZ-JONQDZQNSA-N
MW300.40 g/mol
LogP2.85
Rot. Bonds6

About (2S)-1-(benzimidazol-1-yl)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol

(2S)-1-(benzimidazol-1-yl)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol (PubChem CID 98503119) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2S)-1-(benzimidazol-1-yl)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(benzimidazol-1-yl)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol
PubChem CID98503119
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(2S)-1-(benzimidazol-1-yl)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol
SMILESO[C@H](COC[C@H]1C[C@H]2CC[C@H]1C2)Cn1cnc2ccccc21
InChIInChI=1S/C18H24N2O2/c21-16(9-20-12-19-17-3-1-2-4-18(17)20)11-22-10-15-8-13-5-6-14(15)7-13/h1-4,12-16,21H,5-11H2/t13-,14-,15+,16-/m0/s1
InChIKeyCIJJBJLKHGUXOZ-JONQDZQNSA-N
XLogP2.85
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzimidazol-1-yl)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol?
The IUPAC name of (2S)-1-(benzimidazol-1-yl)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol (CID 98503119) is (2S)-1-(benzimidazol-1-yl)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(benzimidazol-1-yl)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(benzimidazol-1-yl)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol is O[C@H](COC[C@H]1C[C@H]2CC[C@H]1C2)Cn1cnc2ccccc21.
What is the InChIKey of (2S)-1-(benzimidazol-1-yl)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol?
The InChIKey is CIJJBJLKHGUXOZ-JONQDZQNSA-N. The full InChI is InChI=1S/C18H24N2O2/c21-16(9-20-12-19-17-3-1-2-4-18(17)20)11-22-10-15-8-13-5-6-14(15)7-13/h1-4,12-16,21H,5-11H2/t13-,14-,15+,16-/m0/s1.
What are the key properties of (2S)-1-(benzimidazol-1-yl)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol?
(2S)-1-(benzimidazol-1-yl)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol has a molecular weight of 300.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzimidazol-1-yl)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol is sourced from PubChem (CID 98503119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).