(3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium

C22H19FNO2+ — CID 8908844

IUPAC(3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
SMILESC[NH+](Cc1cccc(F)c1)Cc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C22H18FNO2/c1-24(13-15-5-4-7-18(23)11-15)14-17-12-21(25)26-20-10-9-16-6-2-3-8-19(16)22(17)20/h2-12H,13-14H2,1H3/p+1
InChIKeyBPUYLSYKYMNCJF-UHFFFAOYSA-O
MW348.40 g/mol
LogP3.30
Rot. Bonds4

About (3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium

(3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium (PubChem CID 8908844) has the molecular formula C22H19FNO2+ and a molecular weight of 348.40 g/mol. Its IUPAC name is (3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium.

Molecular Properties

Compound Name(3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
PubChem CID8908844
Molecular FormulaC22H19FNO2+
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name(3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
SMILESC[NH+](Cc1cccc(F)c1)Cc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C22H18FNO2/c1-24(13-15-5-4-7-18(23)11-15)14-17-12-21(25)26-20-10-9-16-6-2-3-8-19(16)22(17)20/h2-12H,13-14H2,1H3/p+1
InChIKeyBPUYLSYKYMNCJF-UHFFFAOYSA-O
XLogP3.30
TPSA34.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium 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 (3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The IUPAC name of (3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium (CID 8908844) is (3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium.
What is the SMILES notation for (3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The canonical SMILES for (3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium is C[NH+](Cc1cccc(F)c1)Cc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The InChIKey is BPUYLSYKYMNCJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18FNO2/c1-24(13-15-5-4-7-18(23)11-15)14-17-12-21(25)26-20-10-9-16-6-2-3-8-19(16)22(17)20/h2-12H,13-14H2,1H3/p+1.
What are the key properties of (3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
(3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium has a molecular weight of 348.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl-methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium is sourced from PubChem (CID 8908844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).