4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene

C23H26FN3O6S — CID 168982830

IUPAC4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene
SMILESCN(C)Cc1c(Cc2cccc(N(C)S(=O)O)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIInChI=1S/C23H26FN3O6S/c1-25(2)13-18-16-10-9-15(32-23(29)26(3)4)12-20(16)33-22(28)17(18)11-14-7-6-8-19(21(14)24)27(5)34(30)31/h6-10,12H,11,13H2,1-5H3,(H,30,31)
InChIKeyXFEGJSWKHSECKR-UHFFFAOYSA-N
MW491.54 g/mol
LogP3.22
Rot. Bonds7

About 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene

4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene (PubChem CID 168982830) has the molecular formula C23H26FN3O6S and a molecular weight of 491.54 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene
PubChem CID168982830
Molecular FormulaC23H26FN3O6S
Molecular Weight491.54 g/mol
Exact Mass491.15
IUPAC Name4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene
SMILESCN(C)Cc1c(Cc2cccc(N(C)S(=O)O)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIInChI=1S/C23H26FN3O6S/c1-25(2)13-18-16-10-9-15(32-23(29)26(3)4)12-20(16)33-22(28)17(18)11-14-7-6-8-19(21(14)24)27(5)34(30)31/h6-10,12H,11,13H2,1-5H3,(H,30,31)
InChIKeyXFEGJSWKHSECKR-UHFFFAOYSA-N
XLogP3.22
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', '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
[4-[(dimethylamino)methyl]-3-[[2-fluoro-3-(methylsulfamoylmethyl)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982876
[3-[[2-chloro-3-(ethylsulfinylamino)phenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 170204846
[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]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene
CID 168982937
[3-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-4-[[2-fluoroethyl(methyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982905
4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene
CID 168982971
[3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 169116516
3-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one
CID 165147887
[4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 88950498
[4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen
CID 169116515
[3-[[2-(ethylsulfonylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 165147885

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene?
The IUPAC name of 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene (CID 168982830) is 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene.
What is the SMILES notation for 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene?
The canonical SMILES for 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene is CN(C)Cc1c(Cc2cccc(N(C)S(=O)O)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12.
What is the InChIKey of 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene?
The InChIKey is XFEGJSWKHSECKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O6S/c1-25(2)13-18-16-10-9-15(32-23(29)26(3)4)12-20(16)33-22(28)17(18)11-14-7-6-8-19(21(14)24)27(5)34(30)31/h6-10,12H,11,13H2,1-5H3,(H,30,31).
What are the key properties of 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene?
4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene has a molecular weight of 491.54 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene is sourced from PubChem (CID 168982830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).