4-(benzimidazol-1-yl)-2-[(3,4-dichlorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

C20H19Cl2N3O3 — CID 162791072

IUPAC4-(benzimidazol-1-yl)-2-[(3,4-dichlorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOC1C(NCc2ccc(Cl)c(Cl)c2)C2COC(O2)C1n1cnc2ccccc21
InChIInChI=1S/C20H19Cl2N3O3/c21-12-6-5-11(7-13(12)22)8-23-17-16-9-27-20(28-16)18(19(17)26)25-10-24-14-3-1-2-4-15(14)25/h1-7,10,16-20,23,26H,8-9H2
InChIKeyFDYJKOJHFZFGNO-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.16
Rot. Bonds4

About 4-(benzimidazol-1-yl)-2-[(3,4-dichlorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

4-(benzimidazol-1-yl)-2-[(3,4-dichlorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 162791072) has the molecular formula C20H19Cl2N3O3 and a molecular weight of 420.30 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-2-[(3,4-dichlorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-2-[(3,4-dichlorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID162791072
Molecular FormulaC20H19Cl2N3O3
Molecular Weight420.30 g/mol
Exact Mass419.08
IUPAC Name4-(benzimidazol-1-yl)-2-[(3,4-dichlorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOC1C(NCc2ccc(Cl)c(Cl)c2)C2COC(O2)C1n1cnc2ccccc21
InChIInChI=1S/C20H19Cl2N3O3/c21-12-6-5-11(7-13(12)22)8-23-17-16-9-27-20(28-16)18(19(17)26)25-10-24-14-3-1-2-4-15(14)25/h1-7,10,16-20,23,26H,8-9H2
InChIKeyFDYJKOJHFZFGNO-UHFFFAOYSA-N
XLogP3.16
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-2-[(3,4-dichlorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 4-(benzimidazol-1-yl)-2-[(3,4-dichlorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 162791072) is 4-(benzimidazol-1-yl)-2-[(3,4-dichlorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 4-(benzimidazol-1-yl)-2-[(3,4-dichlorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 4-(benzimidazol-1-yl)-2-[(3,4-dichlorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is OC1C(NCc2ccc(Cl)c(Cl)c2)C2COC(O2)C1n1cnc2ccccc21.
What is the InChIKey of 4-(benzimidazol-1-yl)-2-[(3,4-dichlorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is FDYJKOJHFZFGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3/c21-12-6-5-11(7-13(12)22)8-23-17-16-9-27-20(28-16)18(19(17)26)25-10-24-14-3-1-2-4-15(14)25/h1-7,10,16-20,23,26H,8-9H2.
What are the key properties of 4-(benzimidazol-1-yl)-2-[(3,4-dichlorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
4-(benzimidazol-1-yl)-2-[(3,4-dichlorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 420.30 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-2-[(3,4-dichlorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 162791072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).