2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-morpholin-4-ylpropylamino)chromen-4-one

C22H22F3N3O3 — CID 19434829

IUPAC2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-morpholin-4-ylpropylamino)chromen-4-one
SMILESNc1ccc(-c2cc(=O)c3c(NCCCN4CCOCC4)c(F)cc(F)c3o2)cc1F
InChIInChI=1S/C22H22F3N3O3/c23-14-10-13(2-3-17(14)26)19-12-18(29)20-21(15(24)11-16(25)22(20)31-19)27-4-1-5-28-6-8-30-9-7-28/h2-3,10-12,27H,1,4-9,26H2
InChIKeyNWMMIRHBVLMRPC-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.59
Rot. Bonds6

About 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-morpholin-4-ylpropylamino)chromen-4-one

2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-morpholin-4-ylpropylamino)chromen-4-one (PubChem CID 19434829) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-morpholin-4-ylpropylamino)chromen-4-one.

Molecular Properties

Compound Name2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-morpholin-4-ylpropylamino)chromen-4-one
PubChem CID19434829
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-morpholin-4-ylpropylamino)chromen-4-one
SMILESNc1ccc(-c2cc(=O)c3c(NCCCN4CCOCC4)c(F)cc(F)c3o2)cc1F
InChIInChI=1S/C22H22F3N3O3/c23-14-10-13(2-3-17(14)26)19-12-18(29)20-21(15(24)11-16(25)22(20)31-19)27-4-1-5-28-6-8-30-9-7-28/h2-3,10-12,27H,1,4-9,26H2
InChIKeyNWMMIRHBVLMRPC-UHFFFAOYSA-N
XLogP3.59
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(dipropylamino)ethoxy]-1,3-difluoro-10H-acridin-9-one
CID 155511816
3-[2-(dipropylamino)ethoxy]-6-(trifluoromethyl)-10H-acridin-9-one
CID 155526745
6-[2-[bis(3,3,3-trifluoropropyl)amino]ethoxy]-1,3-difluoro-10H-acridin-9-one
CID 155530530
6-[3-(dipropylamino)propoxy]-1,3-difluoro-10H-acridin-9-one
CID 155546445
9H-Xanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)-
CID 296314
5-Amino-2-(4-aminophenyl)-6,8-difluoro-4H-1-benzopyran-4-one
CID 9817398
5-Amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4H-1-benzopyran-4-one
CID 10267124
5-Amino-2-[4-(methylamino)phenyl]chromen-4-one
CID 10333138
5-Amino-4'-dimethylaminoflavone
CID 10564703
5-Amino-2-[4-(propylamino)phenyl]chromen-4-one
CID 10589883
5-Amino-2-(4-amino-3-fluorophenyl)-7-[(dimethylamino)methyl]-6,8-difluorochromen-4-one
CID 10690070
5-Amino-2-(4-amino-3-fluorophenyl)-7-(dimethylamino)-6,8-difluorochromen-4-one
CID 10783980

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-morpholin-4-ylpropylamino)chromen-4-one?
The IUPAC name of 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-morpholin-4-ylpropylamino)chromen-4-one (CID 19434829) is 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-morpholin-4-ylpropylamino)chromen-4-one.
What is the SMILES notation for 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-morpholin-4-ylpropylamino)chromen-4-one?
The canonical SMILES for 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-morpholin-4-ylpropylamino)chromen-4-one is Nc1ccc(-c2cc(=O)c3c(NCCCN4CCOCC4)c(F)cc(F)c3o2)cc1F.
What is the InChIKey of 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-morpholin-4-ylpropylamino)chromen-4-one?
The InChIKey is NWMMIRHBVLMRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c23-14-10-13(2-3-17(14)26)19-12-18(29)20-21(15(24)11-16(25)22(20)31-19)27-4-1-5-28-6-8-30-9-7-28/h2-3,10-12,27H,1,4-9,26H2.
What are the key properties of 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-morpholin-4-ylpropylamino)chromen-4-one?
2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-morpholin-4-ylpropylamino)chromen-4-one has a molecular weight of 433.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(3-morpholin-4-ylpropylamino)chromen-4-one is sourced from PubChem (CID 19434829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).