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

C23H24FN3O2 — CID 171565865

IUPAC3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one
SMILESC#CCN(C)Cc1c(Cc2cccc(N)c2F)c(=O)oc2cc(N(C)C)ccc12
InChIInChI=1S/C23H24FN3O2/c1-5-11-27(4)14-19-17-10-9-16(26(2)3)13-21(17)29-23(28)18(19)12-15-7-6-8-20(25)22(15)24/h1,6-10,13H,11-12,14,25H2,2-4H3
InChIKeyOPULDXGMKWXJPB-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.24
Rot. Bonds6

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

3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one (PubChem CID 171565865) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one.

Molecular Properties

Compound Name3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one
PubChem CID171565865
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one
SMILESC#CCN(C)Cc1c(Cc2cccc(N)c2F)c(=O)oc2cc(N(C)C)ccc12
InChIInChI=1S/C23H24FN3O2/c1-5-11-27(4)14-19-17-10-9-16(26(2)3)13-21(17)29-23(28)18(19)12-15-7-6-8-20(25)22(15)24/h1,6-10,13H,11-12,14,25H2,2-4H3
InChIKeyOPULDXGMKWXJPB-UHFFFAOYSA-N
XLogP3.24
TPSA62.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine
CID 171565931
3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one
CID 165147887
3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123939894
3-[(3-amino-2-bromophenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one
CID 168982880
[3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139159
O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate
CID 143523012
3-[(3-amino-2-fluorophenyl)methyl]-7-hydroxy-4-methylchromen-2-one;3-[(2-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 158586516
3-[(3-amino-2-methylphenyl)methyl]-4-[(dimethylamino)methyl]-7-hydroxychromen-2-one;dimethylazanide;N-methylthiohydroxylamine;yttrium
CID 168982974
lithium;acetonitrile;3-[(3-amino-2-fluorophenyl)methyl]-4-methanidyl-7H-chromen-7-id-2-one;carbanide;dimethylaminomethanone;uranium(2+)
CID 171565904
[3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982897
[3-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-4-[[2-fluoroethyl(methyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982905
prop-2-ynyl 2-[7-(dimethylamino)-2-oxochromen-4-yl]acetate
CID 87406865

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one?
The IUPAC name of 3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one (CID 171565865) is 3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one.
What is the SMILES notation for 3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one?
The canonical SMILES for 3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one is C#CCN(C)Cc1c(Cc2cccc(N)c2F)c(=O)oc2cc(N(C)C)ccc12.
What is the InChIKey of 3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one?
The InChIKey is OPULDXGMKWXJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-5-11-27(4)14-19-17-10-9-16(26(2)3)13-21(17)29-23(28)18(19)12-15-7-6-8-20(25)22(15)24/h1,6-10,13H,11-12,14,25H2,2-4H3.
What are the key properties of 3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one?
3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one has a molecular weight of 393.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-fluorophenyl)methyl]-7-(dimethylamino)-4-[[methyl(prop-2-ynyl)amino]methyl]chromen-2-one is sourced from PubChem (CID 171565865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).