1-(4-fluorophenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea

C17H14FN3O3 — CID 6473175

IUPAC1-(4-fluorophenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea
SMILESCNc1c(NC(=O)Nc2ccc(F)cc2)c(=O)oc2ccccc12
InChIInChI=1S/C17H14FN3O3/c1-19-14-12-4-2-3-5-13(12)24-16(22)15(14)21-17(23)20-11-8-6-10(18)7-9-11/h2-9,19H,1H3,(H2,20,21,23)
InChIKeyBVTSTRWEJRDSRN-UHFFFAOYSA-N
MW327.32 g/mol
LogP3.62
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea

1-(4-fluorophenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea (PubChem CID 6473175) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea
PubChem CID6473175
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Name1-(4-fluorophenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea
SMILESCNc1c(NC(=O)Nc2ccc(F)cc2)c(=O)oc2ccccc12
InChIInChI=1S/C17H14FN3O3/c1-19-14-12-4-2-3-5-13(12)24-16(22)15(14)21-17(23)20-11-8-6-10(18)7-9-11/h2-9,19H,1H3,(H2,20,21,23)
InChIKeyBVTSTRWEJRDSRN-UHFFFAOYSA-N
XLogP3.62
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea 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 1-(4-fluorophenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea (CID 6473175) is 1-(4-fluorophenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea is CNc1c(NC(=O)Nc2ccc(F)cc2)c(=O)oc2ccccc12.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea?
The InChIKey is BVTSTRWEJRDSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-19-14-12-4-2-3-5-13(12)24-16(22)15(14)21-17(23)20-11-8-6-10(18)7-9-11/h2-9,19H,1H3,(H2,20,21,23).
What are the key properties of 1-(4-fluorophenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea?
1-(4-fluorophenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea has a molecular weight of 327.32 g/mol, XLogP of 3.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea is sourced from PubChem (CID 6473175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).