3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylurea

C17H21FN4O — CID 122572700

About 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylurea

3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylurea (PubChem CID 122572700) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylurea
• PubChem CID: 122572700
• Molecular Formula: C17H21FN4O
• Molecular Weight: 316.38 g/mol
• Exact Mass: 316.17
• IUPAC Name: 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylurea
• SMILES: CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2
• InChI: InChI=1S/C17H21FN4O/c1-22(17(23)21-14-7-10-2-3-11(14)6-10)9-16-19-13-5-4-12(18)8-15(13)20-16/h4-5,8,10-11,14H,2-3,6-7,9H2,1H3,(H,19,20)(H,21,23)/t10-,11+,14+/m0/s1
• InChIKey: QHDYHCZQOOBZNY-MISXGVKJSA-N
• XLogP: 3.03
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.38
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylurea?

The IUPAC name of 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylurea (CID 122572700) is 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylurea.

What is the SMILES notation for 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylurea?

The canonical SMILES for 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylurea is CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2.

What is the InChIKey of 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylurea?

The InChIKey is QHDYHCZQOOBZNY-MISXGVKJSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-22(17(23)21-14-7-10-2-3-11(14)6-10)9-16-19-13-5-4-12(18)8-15(13)20-16/h4-5,8,10-11,14H,2-3,6-7,9H2,1H3,(H,19,20)(H,21,23)/t10-,11+,14+/m0/s1.

What are the key properties of 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylurea?

3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylurea has a molecular weight of 316.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylurea is sourced from PubChem (CID 122572700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).