6-[3-[(3-fluoroazetidin-1-yl)methyl]-2-methylphenyl]-1,6-dihydrobenzimidazol-2-one

C18H18FN3O — CID 155295361

IUPAC6-[3-[(3-fluoroazetidin-1-yl)methyl]-2-methylphenyl]-1,6-dihydrobenzimidazol-2-one
SMILESCc1c(CN2CC(F)C2)cccc1C1C=CC2=NC(=O)NC2=C1
InChIInChI=1S/C18H18FN3O/c1-11-13(8-22-9-14(19)10-22)3-2-4-15(11)12-5-6-16-17(7-12)21-18(23)20-16/h2-7,12,14H,8-10H2,1H3,(H,21,23)
InChIKeySYKUROAPFYGFSF-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.85
Rot. Bonds3

About 6-[3-[(3-fluoroazetidin-1-yl)methyl]-2-methylphenyl]-1,6-dihydrobenzimidazol-2-one

6-[3-[(3-fluoroazetidin-1-yl)methyl]-2-methylphenyl]-1,6-dihydrobenzimidazol-2-one (PubChem CID 155295361) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 6-[3-[(3-fluoroazetidin-1-yl)methyl]-2-methylphenyl]-1,6-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name6-[3-[(3-fluoroazetidin-1-yl)methyl]-2-methylphenyl]-1,6-dihydrobenzimidazol-2-one
PubChem CID155295361
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name6-[3-[(3-fluoroazetidin-1-yl)methyl]-2-methylphenyl]-1,6-dihydrobenzimidazol-2-one
SMILESCc1c(CN2CC(F)C2)cccc1C1C=CC2=NC(=O)NC2=C1
InChIInChI=1S/C18H18FN3O/c1-11-13(8-22-9-14(19)10-22)3-2-4-15(11)12-5-6-16-17(7-12)21-18(23)20-16/h2-7,12,14H,8-10H2,1H3,(H,21,23)
InChIKeySYKUROAPFYGFSF-UHFFFAOYSA-N
XLogP2.85
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3-fluoroazetidin-1-yl)methyl]-2-methylphenyl]-1,6-dihydrobenzimidazol-2-one?
The IUPAC name of 6-[3-[(3-fluoroazetidin-1-yl)methyl]-2-methylphenyl]-1,6-dihydrobenzimidazol-2-one (CID 155295361) is 6-[3-[(3-fluoroazetidin-1-yl)methyl]-2-methylphenyl]-1,6-dihydrobenzimidazol-2-one.
What is the SMILES notation for 6-[3-[(3-fluoroazetidin-1-yl)methyl]-2-methylphenyl]-1,6-dihydrobenzimidazol-2-one?
The canonical SMILES for 6-[3-[(3-fluoroazetidin-1-yl)methyl]-2-methylphenyl]-1,6-dihydrobenzimidazol-2-one is Cc1c(CN2CC(F)C2)cccc1C1C=CC2=NC(=O)NC2=C1.
What is the InChIKey of 6-[3-[(3-fluoroazetidin-1-yl)methyl]-2-methylphenyl]-1,6-dihydrobenzimidazol-2-one?
The InChIKey is SYKUROAPFYGFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-11-13(8-22-9-14(19)10-22)3-2-4-15(11)12-5-6-16-17(7-12)21-18(23)20-16/h2-7,12,14H,8-10H2,1H3,(H,21,23).
What are the key properties of 6-[3-[(3-fluoroazetidin-1-yl)methyl]-2-methylphenyl]-1,6-dihydrobenzimidazol-2-one?
6-[3-[(3-fluoroazetidin-1-yl)methyl]-2-methylphenyl]-1,6-dihydrobenzimidazol-2-one has a molecular weight of 311.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3-fluoroazetidin-1-yl)methyl]-2-methylphenyl]-1,6-dihydrobenzimidazol-2-one is sourced from PubChem (CID 155295361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).