3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one

C23H27FN2O5 — CID 165147887

IUPAC3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one
SMILESCOCCOCOc1ccc2c(CN(C)C)c(Cc3cccc(N)c3F)c(=O)oc2c1
InChIInChI=1S/C23H27FN2O5/c1-26(2)13-19-17-8-7-16(30-14-29-10-9-28-3)12-21(17)31-23(27)18(19)11-15-5-4-6-20(25)22(15)24/h4-8,12H,9-11,13-14,25H2,1-3H3
InChIKeyRAZAIBYFSKXRQC-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.17
Rot. Bonds10

About 3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one

3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one (PubChem CID 165147887) has the molecular formula C23H27FN2O5 and a molecular weight of 430.48 g/mol. Its IUPAC name is 3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one.

Molecular Properties

Compound Name3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one
PubChem CID165147887
Molecular FormulaC23H27FN2O5
Molecular Weight430.48 g/mol
Exact Mass430.19
IUPAC Name3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one
SMILESCOCCOCOc1ccc2c(CN(C)C)c(Cc3cccc(N)c3F)c(=O)oc2c1
InChIInChI=1S/C23H27FN2O5/c1-26(2)13-19-17-8-7-16(30-14-29-10-9-28-3)12-21(17)31-23(27)18(19)11-15-5-4-6-20(25)22(15)24/h4-8,12H,9-11,13-14,25H2,1-3H3
InChIKeyRAZAIBYFSKXRQC-UHFFFAOYSA-N
XLogP3.17
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982897
[3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine
CID 171565931
[4-[(dimethylamino)methyl]-3-[[2-fluoro-3-(methylsulfamoylmethyl)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982876
4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene
CID 168982830
3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one
CID 171565865
3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one
CID 86228251
3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one
CID 168982880
O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate
CID 143523012
3-[(3-amino-2-fluorophenyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 176746991
[3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139159
3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium
CID 168982974
3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123939894

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one?
The IUPAC name of 3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one (CID 165147887) is 3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one.
What is the SMILES notation for 3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one?
The canonical SMILES for 3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one is COCCOCOc1ccc2c(CN(C)C)c(Cc3cccc(N)c3F)c(=O)oc2c1.
What is the InChIKey of 3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one?
The InChIKey is RAZAIBYFSKXRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O5/c1-26(2)13-19-17-8-7-16(30-14-29-10-9-28-3)12-21(17)31-23(27)18(19)11-15-5-4-6-20(25)22(15)24/h4-8,12H,9-11,13-14,25H2,1-3H3.
What are the key properties of 3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one?
3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one has a molecular weight of 430.48 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one is sourced from PubChem (CID 165147887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).