6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one

C22H22FN3O2 — CID 77401853

IUPAC6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(C(=O)N3C4CCC3CC(c3ccc(F)cc3)C4)ccc21
InChIInChI=1S/C22H22FN3O2/c1-25-20-9-4-14(12-19(20)24-22(25)28)21(27)26-17-7-8-18(26)11-15(10-17)13-2-5-16(23)6-3-13/h2-6,9,12,15,17-18H,7-8,10-11H2,1H3,(H,24,28)
InChIKeyFPCFCHZGDZTOAP-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.56
Rot. Bonds2

About 6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one

6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one (PubChem CID 77401853) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one
PubChem CID77401853
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(C(=O)N3C4CCC3CC(c3ccc(F)cc3)C4)ccc21
InChIInChI=1S/C22H22FN3O2/c1-25-20-9-4-14(12-19(20)24-22(25)28)21(27)26-17-7-8-18(26)11-15(10-17)13-2-5-16(23)6-3-13/h2-6,9,12,15,17-18H,7-8,10-11H2,1H3,(H,24,28)
InChIKeyFPCFCHZGDZTOAP-UHFFFAOYSA-N
XLogP3.56
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one (CID 77401853) is 6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cc(C(=O)N3C4CCC3CC(c3ccc(F)cc3)C4)ccc21.
What is the InChIKey of 6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one?
The InChIKey is FPCFCHZGDZTOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-25-20-9-4-14(12-19(20)24-22(25)28)21(27)26-17-7-8-18(26)11-15(10-17)13-2-5-16(23)6-3-13/h2-6,9,12,15,17-18H,7-8,10-11H2,1H3,(H,24,28).
What are the key properties of 6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one?
6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one has a molecular weight of 379.44 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 77401853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).