1-[4-(benzimidazol-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea

C20H19FN4O4 — CID 162791096

IUPAC1-[4-(benzimidazol-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1C2COC(O2)C(n2cnc3ccccc32)C1O
InChIInChI=1S/C20H19FN4O4/c21-11-5-7-12(8-6-11)23-20(27)24-16-15-9-28-19(29-15)17(18(16)26)25-10-22-13-3-1-2-4-14(13)25/h1-8,10,15-19,26H,9H2,(H2,23,24,27)
InChIKeyPTLBYZBTQGUEIF-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.02
Rot. Bonds3

About 1-[4-(benzimidazol-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea

1-[4-(benzimidazol-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea (PubChem CID 162791096) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-[4-(benzimidazol-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(benzimidazol-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
PubChem CID162791096
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name1-[4-(benzimidazol-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1C2COC(O2)C(n2cnc3ccccc32)C1O
InChIInChI=1S/C20H19FN4O4/c21-11-5-7-12(8-6-11)23-20(27)24-16-15-9-28-19(29-15)17(18(16)26)25-10-22-13-3-1-2-4-14(13)25/h1-8,10,15-19,26H,9H2,(H2,23,24,27)
InChIKeyPTLBYZBTQGUEIF-UHFFFAOYSA-N
XLogP2.02
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzimidazol-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-(benzimidazol-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea (CID 162791096) is 1-[4-(benzimidazol-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(benzimidazol-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-(benzimidazol-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)NC1C2COC(O2)C(n2cnc3ccccc32)C1O.
What is the InChIKey of 1-[4-(benzimidazol-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea?
The InChIKey is PTLBYZBTQGUEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c21-11-5-7-12(8-6-11)23-20(27)24-16-15-9-28-19(29-15)17(18(16)26)25-10-22-13-3-1-2-4-14(13)25/h1-8,10,15-19,26H,9H2,(H2,23,24,27).
What are the key properties of 1-[4-(benzimidazol-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea?
1-[4-(benzimidazol-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea has a molecular weight of 398.39 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzimidazol-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 162791096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).