2-[(3-fluorophenyl)methyl]-4-methyl-1,6,2,4-dioxadiazepan-3-one

C11H13FN2O3 — CID 1214916

IUPAC2-[(3-fluorophenyl)methyl]-4-methyl-1,6,2,4-dioxadiazepan-3-one
SMILESCN1COCON(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C11H13FN2O3/c1-13-7-16-8-17-14(11(13)15)6-9-3-2-4-10(12)5-9/h2-5H,6-8H2,1H3
InChIKeyKLCNZRBDFODFER-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.56
Rot. Bonds2

About 2-[(3-fluorophenyl)methyl]-4-methyl-1,6,2,4-dioxadiazepan-3-one

2-[(3-fluorophenyl)methyl]-4-methyl-1,6,2,4-dioxadiazepan-3-one (PubChem CID 1214916) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-4-methyl-1,6,2,4-dioxadiazepan-3-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-4-methyl-1,6,2,4-dioxadiazepan-3-one
PubChem CID1214916
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name2-[(3-fluorophenyl)methyl]-4-methyl-1,6,2,4-dioxadiazepan-3-one
SMILESCN1COCON(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C11H13FN2O3/c1-13-7-16-8-17-14(11(13)15)6-9-3-2-4-10(12)5-9/h2-5H,6-8H2,1H3
InChIKeyKLCNZRBDFODFER-UHFFFAOYSA-N
XLogP1.56
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-4-methyl-1,6,2,4-dioxadiazepan-3-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-4-methyl-1,6,2,4-dioxadiazepan-3-one (CID 1214916) is 2-[(3-fluorophenyl)methyl]-4-methyl-1,6,2,4-dioxadiazepan-3-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-4-methyl-1,6,2,4-dioxadiazepan-3-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-4-methyl-1,6,2,4-dioxadiazepan-3-one is CN1COCON(Cc2cccc(F)c2)C1=O.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-4-methyl-1,6,2,4-dioxadiazepan-3-one?
The InChIKey is KLCNZRBDFODFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3/c1-13-7-16-8-17-14(11(13)15)6-9-3-2-4-10(12)5-9/h2-5H,6-8H2,1H3.
What are the key properties of 2-[(3-fluorophenyl)methyl]-4-methyl-1,6,2,4-dioxadiazepan-3-one?
2-[(3-fluorophenyl)methyl]-4-methyl-1,6,2,4-dioxadiazepan-3-one has a molecular weight of 240.23 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-4-methyl-1,6,2,4-dioxadiazepan-3-one is sourced from PubChem (CID 1214916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).