4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7-methylchromen-2-one

C19H18FNO2 — CID 4794151

IUPAC4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN(C)Cc3cccc(F)c3)cc(=O)oc2c1
InChIInChI=1S/C19H18FNO2/c1-13-6-7-17-15(10-19(22)23-18(17)8-13)12-21(2)11-14-4-3-5-16(20)9-14/h3-10H,11-12H2,1-2H3
InChIKeyAKYXZGUFBZTXKQ-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.87
Rot. Bonds4

About 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7-methylchromen-2-one

4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7-methylchromen-2-one (PubChem CID 4794151) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
PubChem CID4794151
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CN(C)Cc3cccc(F)c3)cc(=O)oc2c1
InChIInChI=1S/C19H18FNO2/c1-13-6-7-17-15(10-19(22)23-18(17)8-13)12-21(2)11-14-4-3-5-16(20)9-14/h3-10H,11-12H2,1-2H3
InChIKeyAKYXZGUFBZTXKQ-UHFFFAOYSA-N
XLogP3.87
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7-methylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7-methylchromen-2-one (CID 4794151) is 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7-methylchromen-2-one is Cc1ccc2c(CN(C)Cc3cccc(F)c3)cc(=O)oc2c1.
What is the InChIKey of 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7-methylchromen-2-one?
The InChIKey is AKYXZGUFBZTXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-13-6-7-17-15(10-19(22)23-18(17)8-13)12-21(2)11-14-4-3-5-16(20)9-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7-methylchromen-2-one?
4-[[(3-fluorophenyl)methyl-methylamino]methyl]-7-methylchromen-2-one has a molecular weight of 311.36 g/mol, XLogP of 3.87, 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-methylchromen-2-one is sourced from PubChem (CID 4794151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).