2-(4-amino-3-fluorophenyl)-5-[3-(diethylamino)propylamino]-6,8-difluoro-7-methylchromen-4-one

C23H26F3N3O2 — CID 19434968

IUPAC2-(4-amino-3-fluorophenyl)-5-[3-(diethylamino)propylamino]-6,8-difluoro-7-methylchromen-4-one
SMILESCCN(CC)CCCNc1c(F)c(C)c(F)c2oc(-c3ccc(N)c(F)c3)cc(=O)c12
InChIInChI=1S/C23H26F3N3O2/c1-4-29(5-2)10-6-9-28-22-19-17(30)12-18(14-7-8-16(27)15(24)11-14)31-23(19)21(26)13(3)20(22)25/h7-8,11-12,28H,4-6,9-10,27H2,1-3H3
InChIKeyLVFSHXUGZOCHMD-UHFFFAOYSA-N
MW433.47 g/mol
LogP4.91
Rot. Bonds8

About 2-(4-amino-3-fluorophenyl)-5-[3-(diethylamino)propylamino]-6,8-difluoro-7-methylchromen-4-one

2-(4-amino-3-fluorophenyl)-5-[3-(diethylamino)propylamino]-6,8-difluoro-7-methylchromen-4-one (PubChem CID 19434968) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-(4-amino-3-fluorophenyl)-5-[3-(diethylamino)propylamino]-6,8-difluoro-7-methylchromen-4-one.

Molecular Properties

Compound Name2-(4-amino-3-fluorophenyl)-5-[3-(diethylamino)propylamino]-6,8-difluoro-7-methylchromen-4-one
PubChem CID19434968
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name2-(4-amino-3-fluorophenyl)-5-[3-(diethylamino)propylamino]-6,8-difluoro-7-methylchromen-4-one
SMILESCCN(CC)CCCNc1c(F)c(C)c(F)c2oc(-c3ccc(N)c(F)c3)cc(=O)c12
InChIInChI=1S/C23H26F3N3O2/c1-4-29(5-2)10-6-9-28-22-19-17(30)12-18(14-7-8-16(27)15(24)11-14)31-23(19)21(26)13(3)20(22)25/h7-8,11-12,28H,4-6,9-10,27H2,1-3H3
InChIKeyLVFSHXUGZOCHMD-UHFFFAOYSA-N
XLogP4.91
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-fluorophenyl)-5-[3-(diethylamino)propylamino]-6,8-difluoro-7-methylchromen-4-one?
The IUPAC name of 2-(4-amino-3-fluorophenyl)-5-[3-(diethylamino)propylamino]-6,8-difluoro-7-methylchromen-4-one (CID 19434968) is 2-(4-amino-3-fluorophenyl)-5-[3-(diethylamino)propylamino]-6,8-difluoro-7-methylchromen-4-one.
What is the SMILES notation for 2-(4-amino-3-fluorophenyl)-5-[3-(diethylamino)propylamino]-6,8-difluoro-7-methylchromen-4-one?
The canonical SMILES for 2-(4-amino-3-fluorophenyl)-5-[3-(diethylamino)propylamino]-6,8-difluoro-7-methylchromen-4-one is CCN(CC)CCCNc1c(F)c(C)c(F)c2oc(-c3ccc(N)c(F)c3)cc(=O)c12.
What is the InChIKey of 2-(4-amino-3-fluorophenyl)-5-[3-(diethylamino)propylamino]-6,8-difluoro-7-methylchromen-4-one?
The InChIKey is LVFSHXUGZOCHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-4-29(5-2)10-6-9-28-22-19-17(30)12-18(14-7-8-16(27)15(24)11-14)31-23(19)21(26)13(3)20(22)25/h7-8,11-12,28H,4-6,9-10,27H2,1-3H3.
What are the key properties of 2-(4-amino-3-fluorophenyl)-5-[3-(diethylamino)propylamino]-6,8-difluoro-7-methylchromen-4-one?
2-(4-amino-3-fluorophenyl)-5-[3-(diethylamino)propylamino]-6,8-difluoro-7-methylchromen-4-one has a molecular weight of 433.47 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-fluorophenyl)-5-[3-(diethylamino)propylamino]-6,8-difluoro-7-methylchromen-4-one is sourced from PubChem (CID 19434968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).