1'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

C20H15F2N3O4 — CID 44580223

IUPAC1'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)CC2)c2ccccc21
InChIInChI=1S/C20H15F2N3O4/c21-20(22)27-15-9-13-14(10-16(15)28-20)24-18(23-13)25-7-5-19(6-8-25)12-4-2-1-3-11(12)17(26)29-19/h1-4,9-10H,5-8H2,(H,23,24)
InChIKeyQFSGKVXEAUFSFC-UHFFFAOYSA-N
MW399.35 g/mol
LogP3.55
Rot. Bonds1

About 1'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

1'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 44580223) has the molecular formula C20H15F2N3O4 and a molecular weight of 399.35 g/mol. Its IUPAC name is 1'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID44580223
Molecular FormulaC20H15F2N3O4
Molecular Weight399.35 g/mol
Exact Mass399.10
IUPAC Name1'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)CC2)c2ccccc21
InChIInChI=1S/C20H15F2N3O4/c21-20(22)27-15-9-13-14(10-16(15)28-20)24-18(23-13)25-7-5-19(6-8-25)12-4-2-1-3-11(12)17(26)29-19/h1-4,9-10H,5-8H2,(H,23,24)
InChIKeyQFSGKVXEAUFSFC-UHFFFAOYSA-N
XLogP3.55
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 44580223) is 1'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is O=C1OC2(CCN(c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)CC2)c2ccccc21.
What is the InChIKey of 1'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is QFSGKVXEAUFSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O4/c21-20(22)27-15-9-13-14(10-16(15)28-20)24-18(23-13)25-7-5-19(6-8-25)12-4-2-1-3-11(12)17(26)29-19/h1-4,9-10H,5-8H2,(H,23,24).
What are the key properties of 1'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 399.35 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 44580223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).