4-[6-(3-fluorophenyl)-1H-benzimidazol-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one

C25H20FN3O2 — CID 10251157

IUPAC4-[6-(3-fluorophenyl)-1H-benzimidazol-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one
SMILESO=C1OC2(CCC(c3nc4ccc(-c5cccc(F)c5)cc4[nH]3)CC2)c2cnccc21
InChIInChI=1S/C25H20FN3O2/c26-18-3-1-2-16(12-18)17-4-5-21-22(13-17)29-23(28-21)15-6-9-25(10-7-15)20-14-27-11-8-19(20)24(30)31-25/h1-5,8,11-15H,6-7,9-10H2,(H,28,29)
InChIKeyFKEXCKIMEYPJAX-UHFFFAOYSA-N
MW413.45 g/mol
LogP5.49
Rot. Bonds2

About 4-[6-(3-fluorophenyl)-1H-benzimidazol-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one

4-[6-(3-fluorophenyl)-1H-benzimidazol-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one (PubChem CID 10251157) has the molecular formula C25H20FN3O2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-[6-(3-fluorophenyl)-1H-benzimidazol-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one.

Molecular Properties

Compound Name4-[6-(3-fluorophenyl)-1H-benzimidazol-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one
PubChem CID10251157
Molecular FormulaC25H20FN3O2
Molecular Weight413.45 g/mol
Exact Mass413.15
IUPAC Name4-[6-(3-fluorophenyl)-1H-benzimidazol-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one
SMILESO=C1OC2(CCC(c3nc4ccc(-c5cccc(F)c5)cc4[nH]3)CC2)c2cnccc21
InChIInChI=1S/C25H20FN3O2/c26-18-3-1-2-16(12-18)17-4-5-21-22(13-17)29-23(28-21)15-6-9-25(10-7-15)20-14-27-11-8-19(20)24(30)31-25/h1-5,8,11-15H,6-7,9-10H2,(H,28,29)
InChIKeyFKEXCKIMEYPJAX-UHFFFAOYSA-N
XLogP5.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluorophenyl)-1H-benzimidazol-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one?
The IUPAC name of 4-[6-(3-fluorophenyl)-1H-benzimidazol-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one (CID 10251157) is 4-[6-(3-fluorophenyl)-1H-benzimidazol-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one.
What is the SMILES notation for 4-[6-(3-fluorophenyl)-1H-benzimidazol-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one?
The canonical SMILES for 4-[6-(3-fluorophenyl)-1H-benzimidazol-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one is O=C1OC2(CCC(c3nc4ccc(-c5cccc(F)c5)cc4[nH]3)CC2)c2cnccc21.
What is the InChIKey of 4-[6-(3-fluorophenyl)-1H-benzimidazol-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one?
The InChIKey is FKEXCKIMEYPJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O2/c26-18-3-1-2-16(12-18)17-4-5-21-22(13-17)29-23(28-21)15-6-9-25(10-7-15)20-14-27-11-8-19(20)24(30)31-25/h1-5,8,11-15H,6-7,9-10H2,(H,28,29).
What are the key properties of 4-[6-(3-fluorophenyl)-1H-benzimidazol-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one?
4-[6-(3-fluorophenyl)-1H-benzimidazol-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one has a molecular weight of 413.45 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluorophenyl)-1H-benzimidazol-2-yl]spiro[cyclohexane-1,3'-furo[3,4-c]pyridine]-1'-one is sourced from PubChem (CID 10251157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).