6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C16H21FN4O — CID 141196679

IUPAC6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(F)ccc2n1C1CCN([C@H]2CCNC2)CC1
InChIInChI=1S/C16H21FN4O/c17-11-1-2-15-14(9-11)19-16(22)21(15)12-4-7-20(8-5-12)13-3-6-18-10-13/h1-2,9,12-13,18H,3-8,10H2,(H,19,22)/t13-/m0/s1
InChIKeyAOZFIFXTFSWENW-ZDUSSCGKSA-N
MW304.37 g/mol
LogP1.47
Rot. Bonds2

About 6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one

6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 141196679) has the molecular formula C16H21FN4O and a molecular weight of 304.37 g/mol. Its IUPAC name is 6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID141196679
Molecular FormulaC16H21FN4O
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(F)ccc2n1C1CCN([C@H]2CCNC2)CC1
InChIInChI=1S/C16H21FN4O/c17-11-1-2-15-14(9-11)19-16(22)21(15)12-4-7-20(8-5-12)13-3-6-18-10-13/h1-2,9,12-13,18H,3-8,10H2,(H,19,22)/t13-/m0/s1
InChIKeyAOZFIFXTFSWENW-ZDUSSCGKSA-N
XLogP1.47
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 141196679) is 6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2cc(F)ccc2n1C1CCN([C@H]2CCNC2)CC1.
What is the InChIKey of 6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is AOZFIFXTFSWENW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21FN4O/c17-11-1-2-15-14(9-11)19-16(22)21(15)12-4-7-20(8-5-12)13-3-6-18-10-13/h1-2,9,12-13,18H,3-8,10H2,(H,19,22)/t13-/m0/s1.
What are the key properties of 6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 304.37 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[(3S)-pyrrolidin-3-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 141196679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).