4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one

C20H20FNO2 — CID 4794068

IUPAC4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN(C)Cc3cccc(F)c3)cc(=O)oc2c1C
InChIInChI=1S/C20H20FNO2/c1-13-7-8-18-16(10-19(23)24-20(18)14(13)2)12-22(3)11-15-5-4-6-17(21)9-15/h4-10H,11-12H2,1-3H3
InChIKeyBSRUSHMDPJZPSX-UHFFFAOYSA-N
MW325.38 g/mol
LogP4.18
Rot. Bonds4

About 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one

4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one (PubChem CID 4794068) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one
PubChem CID4794068
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Name4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN(C)Cc3cccc(F)c3)cc(=O)oc2c1C
InChIInChI=1S/C20H20FNO2/c1-13-7-8-18-16(10-19(23)24-20(18)14(13)2)12-22(3)11-15-5-4-6-17(21)9-15/h4-10H,11-12H2,1-3H3
InChIKeyBSRUSHMDPJZPSX-UHFFFAOYSA-N
XLogP4.18
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one (CID 4794068) is 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CN(C)Cc3cccc(F)c3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is BSRUSHMDPJZPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-13-7-8-18-16(10-19(23)24-20(18)14(13)2)12-22(3)11-15-5-4-6-17(21)9-15/h4-10H,11-12H2,1-3H3.
What are the key properties of 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one?
4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 325.38 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 4794068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).