6,8-difluoro-2-[3-fluoro-4-(methylamino)phenyl]-5-(3-methoxypropylamino)chromen-4-one

C20H19F3N2O3 — CID 19434830

IUPAC6,8-difluoro-2-[3-fluoro-4-(methylamino)phenyl]-5-(3-methoxypropylamino)chromen-4-one
SMILESCNc1ccc(-c2cc(=O)c3c(NCCCOC)c(F)cc(F)c3o2)cc1F
InChIInChI=1S/C20H19F3N2O3/c1-24-15-5-4-11(8-12(15)21)17-10-16(26)18-19(25-6-3-7-27-2)13(22)9-14(23)20(18)28-17/h4-5,8-10,24-25H,3,6-7H2,1-2H3
InChIKeyRRAWTTYNCHUPOK-UHFFFAOYSA-N
MW392.38 g/mol
LogP4.37
Rot. Bonds7

About 6,8-difluoro-2-[3-fluoro-4-(methylamino)phenyl]-5-(3-methoxypropylamino)chromen-4-one

6,8-difluoro-2-[3-fluoro-4-(methylamino)phenyl]-5-(3-methoxypropylamino)chromen-4-one (PubChem CID 19434830) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 6,8-difluoro-2-[3-fluoro-4-(methylamino)phenyl]-5-(3-methoxypropylamino)chromen-4-one.

Molecular Properties

Compound Name6,8-difluoro-2-[3-fluoro-4-(methylamino)phenyl]-5-(3-methoxypropylamino)chromen-4-one
PubChem CID19434830
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name6,8-difluoro-2-[3-fluoro-4-(methylamino)phenyl]-5-(3-methoxypropylamino)chromen-4-one
SMILESCNc1ccc(-c2cc(=O)c3c(NCCCOC)c(F)cc(F)c3o2)cc1F
InChIInChI=1S/C20H19F3N2O3/c1-24-15-5-4-11(8-12(15)21)17-10-16(26)18-19(25-6-3-7-27-2)13(22)9-14(23)20(18)28-17/h4-5,8-10,24-25H,3,6-7H2,1-2H3
InChIKeyRRAWTTYNCHUPOK-UHFFFAOYSA-N
XLogP4.37
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-2-[3-fluoro-4-(methylamino)phenyl]-5-(3-methoxypropylamino)chromen-4-one?
The IUPAC name of 6,8-difluoro-2-[3-fluoro-4-(methylamino)phenyl]-5-(3-methoxypropylamino)chromen-4-one (CID 19434830) is 6,8-difluoro-2-[3-fluoro-4-(methylamino)phenyl]-5-(3-methoxypropylamino)chromen-4-one.
What is the SMILES notation for 6,8-difluoro-2-[3-fluoro-4-(methylamino)phenyl]-5-(3-methoxypropylamino)chromen-4-one?
The canonical SMILES for 6,8-difluoro-2-[3-fluoro-4-(methylamino)phenyl]-5-(3-methoxypropylamino)chromen-4-one is CNc1ccc(-c2cc(=O)c3c(NCCCOC)c(F)cc(F)c3o2)cc1F.
What is the InChIKey of 6,8-difluoro-2-[3-fluoro-4-(methylamino)phenyl]-5-(3-methoxypropylamino)chromen-4-one?
The InChIKey is RRAWTTYNCHUPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-24-15-5-4-11(8-12(15)21)17-10-16(26)18-19(25-6-3-7-27-2)13(22)9-14(23)20(18)28-17/h4-5,8-10,24-25H,3,6-7H2,1-2H3.
What are the key properties of 6,8-difluoro-2-[3-fluoro-4-(methylamino)phenyl]-5-(3-methoxypropylamino)chromen-4-one?
6,8-difluoro-2-[3-fluoro-4-(methylamino)phenyl]-5-(3-methoxypropylamino)chromen-4-one has a molecular weight of 392.38 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-2-[3-fluoro-4-(methylamino)phenyl]-5-(3-methoxypropylamino)chromen-4-one is sourced from PubChem (CID 19434830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).