N-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide

C26H29F3N2O3 — CID 19435011

IUPACN-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide
SMILESCCCCCNc1c(F)c(C)c(F)c2oc(-c3ccc(N(CCC)C(C)=O)c(F)c3)cc(=O)c12
InChIInChI=1S/C26H29F3N2O3/c1-5-7-8-11-30-25-22-20(33)14-21(34-26(22)24(29)15(3)23(25)28)17-9-10-19(18(27)13-17)31(12-6-2)16(4)32/h9-10,13-14,30H,5-8,11-12H2,1-4H3
InChIKeyPAGLGVQBPYSPJZ-UHFFFAOYSA-N
MW474.52 g/mol
LogP6.55
Rot. Bonds9

About N-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide

N-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide (PubChem CID 19435011) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is N-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide.

Molecular Properties

Compound NameN-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide
PubChem CID19435011
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC NameN-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide
SMILESCCCCCNc1c(F)c(C)c(F)c2oc(-c3ccc(N(CCC)C(C)=O)c(F)c3)cc(=O)c12
InChIInChI=1S/C26H29F3N2O3/c1-5-7-8-11-30-25-22-20(33)14-21(34-26(22)24(29)15(3)23(25)28)17-9-10-19(18(27)13-17)31(12-6-2)16(4)32/h9-10,13-14,30H,5-8,11-12H2,1-4H3
InChIKeyPAGLGVQBPYSPJZ-UHFFFAOYSA-N
XLogP6.55
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide 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 N-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide?
The IUPAC name of N-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide (CID 19435011) is N-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide.
What is the SMILES notation for N-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide?
The canonical SMILES for N-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide is CCCCCNc1c(F)c(C)c(F)c2oc(-c3ccc(N(CCC)C(C)=O)c(F)c3)cc(=O)c12.
What is the InChIKey of N-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide?
The InChIKey is PAGLGVQBPYSPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-5-7-8-11-30-25-22-20(33)14-21(34-26(22)24(29)15(3)23(25)28)17-9-10-19(18(27)13-17)31(12-6-2)16(4)32/h9-10,13-14,30H,5-8,11-12H2,1-4H3.
What are the key properties of N-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide?
N-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide has a molecular weight of 474.52 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6,8-difluoro-7-methyl-4-oxo-5-(pentylamino)chromen-2-yl]-2-fluorophenyl]-N-propylacetamide is sourced from PubChem (CID 19435011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).