2-[6-[(3-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-methylbenzimidazole

C20H21FN4 — CID 175651571

IUPAC2-[6-[(3-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-methylbenzimidazole
SMILESCn1c(N2CC3CC(C2)N3Cc2cccc(F)c2)nc2ccccc21
InChIInChI=1S/C20H21FN4/c1-23-19-8-3-2-7-18(19)22-20(23)24-12-16-10-17(13-24)25(16)11-14-5-4-6-15(21)9-14/h2-9,16-17H,10-13H2,1H3
InChIKeyJCVSLJCIUQVSJG-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.18
Rot. Bonds3

About 2-[6-[(3-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-methylbenzimidazole

2-[6-[(3-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-methylbenzimidazole (PubChem CID 175651571) has the molecular formula C20H21FN4 and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[6-[(3-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[6-[(3-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-methylbenzimidazole
PubChem CID175651571
Molecular FormulaC20H21FN4
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name2-[6-[(3-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-methylbenzimidazole
SMILESCn1c(N2CC3CC(C2)N3Cc2cccc(F)c2)nc2ccccc21
InChIInChI=1S/C20H21FN4/c1-23-19-8-3-2-7-18(19)22-20(23)24-12-16-10-17(13-24)25(16)11-14-5-4-6-15(21)9-14/h2-9,16-17H,10-13H2,1H3
InChIKeyJCVSLJCIUQVSJG-UHFFFAOYSA-N
XLogP3.18
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-methylbenzimidazole?
The IUPAC name of 2-[6-[(3-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-methylbenzimidazole (CID 175651571) is 2-[6-[(3-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[6-[(3-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-methylbenzimidazole?
The canonical SMILES for 2-[6-[(3-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-methylbenzimidazole is Cn1c(N2CC3CC(C2)N3Cc2cccc(F)c2)nc2ccccc21.
What is the InChIKey of 2-[6-[(3-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-methylbenzimidazole?
The InChIKey is JCVSLJCIUQVSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4/c1-23-19-8-3-2-7-18(19)22-20(23)24-12-16-10-17(13-24)25(16)11-14-5-4-6-15(21)9-14/h2-9,16-17H,10-13H2,1H3.
What are the key properties of 2-[6-[(3-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-methylbenzimidazole?
2-[6-[(3-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-methylbenzimidazole has a molecular weight of 336.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-1-methylbenzimidazole is sourced from PubChem (CID 175651571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).