[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone

C23H25N3O2 — CID 154566337

IUPAC[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone
SMILESCn1cnc2cc(C(=O)N3[C@H]4CC[C@@H]3[C@@](CO)(Cc3ccccc3)C4)ccc21
InChIInChI=1S/C23H25N3O2/c1-25-15-24-19-11-17(7-9-20(19)25)22(28)26-18-8-10-21(26)23(13-18,14-27)12-16-5-3-2-4-6-16/h2-7,9,11,15,18,21,27H,8,10,12-14H2,1H3/t18-,21+,23-/m0/s1
InChIKeyFLYAORDCBNXTCN-ZEYPLWLESA-N
MW375.47 g/mol
LogP3.17
Rot. Bonds4

About [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone (PubChem CID 154566337) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone
PubChem CID154566337
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone
SMILESCn1cnc2cc(C(=O)N3[C@H]4CC[C@@H]3[C@@](CO)(Cc3ccccc3)C4)ccc21
InChIInChI=1S/C23H25N3O2/c1-25-15-24-19-11-17(7-9-20(19)25)22(28)26-18-8-10-21(26)23(13-18,14-27)12-16-5-3-2-4-6-16/h2-7,9,11,15,18,21,27H,8,10,12-14H2,1H3/t18-,21+,23-/m0/s1
InChIKeyFLYAORDCBNXTCN-ZEYPLWLESA-N
XLogP3.17
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone?
The IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone (CID 154566337) is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone.
What is the SMILES notation for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone?
The canonical SMILES for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone is Cn1cnc2cc(C(=O)N3[C@H]4CC[C@@H]3[C@@](CO)(Cc3ccccc3)C4)ccc21.
What is the InChIKey of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone?
The InChIKey is FLYAORDCBNXTCN-ZEYPLWLESA-N. The full InChI is InChI=1S/C23H25N3O2/c1-25-15-24-19-11-17(7-9-20(19)25)22(28)26-18-8-10-21(26)23(13-18,14-27)12-16-5-3-2-4-6-16/h2-7,9,11,15,18,21,27H,8,10,12-14H2,1H3/t18-,21+,23-/m0/s1.
What are the key properties of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone?
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone has a molecular weight of 375.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(1-methylbenzimidazol-5-yl)methanone is sourced from PubChem (CID 154566337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).