N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide

C16H11F2N3O4 — CID 72721921

IUPACN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIInChI=1S/C16H11F2N3O4/c1-23-9-4-2-3-8(5-9)14(22)21-15-19-10-6-12-13(7-11(10)20-15)25-16(17,18)24-12/h2-7H,1H3,(H2,19,20,21,22)
InChIKeyKIXUMWAIYCKDQQ-UHFFFAOYSA-N
MW347.28 g/mol
LogP3.15
Rot. Bonds3

About N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide

N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide (PubChem CID 72721921) has the molecular formula C16H11F2N3O4 and a molecular weight of 347.28 g/mol. Its IUPAC name is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide
PubChem CID72721921
Molecular FormulaC16H11F2N3O4
Molecular Weight347.28 g/mol
Exact Mass347.07
IUPAC NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIInChI=1S/C16H11F2N3O4/c1-23-9-4-2-3-8(5-9)14(22)21-15-19-10-6-12-13(7-11(10)20-15)25-16(17,18)24-12/h2-7H,1H3,(H2,19,20,21,22)
InChIKeyKIXUMWAIYCKDQQ-UHFFFAOYSA-N
XLogP3.15
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide?
The IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide (CID 72721921) is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide.
What is the SMILES notation for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide?
The canonical SMILES for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide is COc1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1.
What is the InChIKey of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide?
The InChIKey is KIXUMWAIYCKDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O4/c1-23-9-4-2-3-8(5-9)14(22)21-15-19-10-6-12-13(7-11(10)20-15)25-16(17,18)24-12/h2-7H,1H3,(H2,19,20,21,22).
What are the key properties of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide?
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide has a molecular weight of 347.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methoxybenzamide is sourced from PubChem (CID 72721921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).