3-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one

C22H23FN4O2 — CID 13078410

IUPAC3-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCN1CCC(c2noc3cccc(F)c23)CC1
InChIInChI=1S/C22H23FN4O2/c23-16-5-3-8-19-20(16)21(25-29-19)15-9-13-26(14-10-15)11-4-12-27-18-7-2-1-6-17(18)24-22(27)28/h1-3,5-8,15H,4,9-14H2,(H,24,28)
InChIKeyHBNCSFUNXVMMIC-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.88
Rot. Bonds5

About 3-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one

3-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one (PubChem CID 13078410) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one
PubChem CID13078410
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name3-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCN1CCC(c2noc3cccc(F)c23)CC1
InChIInChI=1S/C22H23FN4O2/c23-16-5-3-8-19-20(16)21(25-29-19)15-9-13-26(14-10-15)11-4-12-27-18-7-2-1-6-17(18)24-22(27)28/h1-3,5-8,15H,4,9-14H2,(H,24,28)
InChIKeyHBNCSFUNXVMMIC-UHFFFAOYSA-N
XLogP3.88
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one (CID 13078410) is 3-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCN1CCC(c2noc3cccc(F)c23)CC1.
What is the InChIKey of 3-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one?
The InChIKey is HBNCSFUNXVMMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c23-16-5-3-8-19-20(16)21(25-29-19)15-9-13-26(14-10-15)11-4-12-27-18-7-2-1-6-17(18)24-22(27)28/h1-3,5-8,15H,4,9-14H2,(H,24,28).
What are the key properties of 3-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one?
3-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one has a molecular weight of 394.45 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 13078410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).