3-acetyl-5-amino-6,8-difluoro-7-[2-(4-fluorophenyl)ethylamino]-1-propan-2-ylquinolin-4-one

C22H22F3N3O2 — CID 70670413

IUPAC3-acetyl-5-amino-6,8-difluoro-7-[2-(4-fluorophenyl)ethylamino]-1-propan-2-ylquinolin-4-one
SMILESCC(=O)c1cn(C(C)C)c2c(F)c(NCCc3ccc(F)cc3)c(F)c(N)c2c1=O
InChIInChI=1S/C22H22F3N3O2/c1-11(2)28-10-15(12(3)29)22(30)16-19(26)17(24)20(18(25)21(16)28)27-9-8-13-4-6-14(23)7-5-13/h4-7,10-11,27H,8-9,26H2,1-3H3
InChIKeySOOISYDDGJOQJQ-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.44
Rot. Bonds6

About 3-acetyl-5-amino-6,8-difluoro-7-[2-(4-fluorophenyl)ethylamino]-1-propan-2-ylquinolin-4-one

3-acetyl-5-amino-6,8-difluoro-7-[2-(4-fluorophenyl)ethylamino]-1-propan-2-ylquinolin-4-one (PubChem CID 70670413) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-acetyl-5-amino-6,8-difluoro-7-[2-(4-fluorophenyl)ethylamino]-1-propan-2-ylquinolin-4-one.

Molecular Properties

Compound Name3-acetyl-5-amino-6,8-difluoro-7-[2-(4-fluorophenyl)ethylamino]-1-propan-2-ylquinolin-4-one
PubChem CID70670413
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name3-acetyl-5-amino-6,8-difluoro-7-[2-(4-fluorophenyl)ethylamino]-1-propan-2-ylquinolin-4-one
SMILESCC(=O)c1cn(C(C)C)c2c(F)c(NCCc3ccc(F)cc3)c(F)c(N)c2c1=O
InChIInChI=1S/C22H22F3N3O2/c1-11(2)28-10-15(12(3)29)22(30)16-19(26)17(24)20(18(25)21(16)28)27-9-8-13-4-6-14(23)7-5-13/h4-7,10-11,27H,8-9,26H2,1-3H3
InChIKeySOOISYDDGJOQJQ-UHFFFAOYSA-N
XLogP4.44
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-amino-6,8-difluoro-7-[2-(4-fluorophenyl)ethylamino]-1-propan-2-ylquinolin-4-one?
The IUPAC name of 3-acetyl-5-amino-6,8-difluoro-7-[2-(4-fluorophenyl)ethylamino]-1-propan-2-ylquinolin-4-one (CID 70670413) is 3-acetyl-5-amino-6,8-difluoro-7-[2-(4-fluorophenyl)ethylamino]-1-propan-2-ylquinolin-4-one.
What is the SMILES notation for 3-acetyl-5-amino-6,8-difluoro-7-[2-(4-fluorophenyl)ethylamino]-1-propan-2-ylquinolin-4-one?
The canonical SMILES for 3-acetyl-5-amino-6,8-difluoro-7-[2-(4-fluorophenyl)ethylamino]-1-propan-2-ylquinolin-4-one is CC(=O)c1cn(C(C)C)c2c(F)c(NCCc3ccc(F)cc3)c(F)c(N)c2c1=O.
What is the InChIKey of 3-acetyl-5-amino-6,8-difluoro-7-[2-(4-fluorophenyl)ethylamino]-1-propan-2-ylquinolin-4-one?
The InChIKey is SOOISYDDGJOQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-11(2)28-10-15(12(3)29)22(30)16-19(26)17(24)20(18(25)21(16)28)27-9-8-13-4-6-14(23)7-5-13/h4-7,10-11,27H,8-9,26H2,1-3H3.
What are the key properties of 3-acetyl-5-amino-6,8-difluoro-7-[2-(4-fluorophenyl)ethylamino]-1-propan-2-ylquinolin-4-one?
3-acetyl-5-amino-6,8-difluoro-7-[2-(4-fluorophenyl)ethylamino]-1-propan-2-ylquinolin-4-one has a molecular weight of 417.43 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-amino-6,8-difluoro-7-[2-(4-fluorophenyl)ethylamino]-1-propan-2-ylquinolin-4-one is sourced from PubChem (CID 70670413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).