4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene

C22H22F2N3O6S- — CID 168982971

IUPAC4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene
SMILESCN(C)Cc1c(Cc2cccc(NS(=O)[O-])c2F)c(=O)oc2cc(OC(=O)N(C)C)cc(F)c12
InChIInChI=1S/C22H23F2N3O6S/c1-26(2)11-15-14(8-12-6-5-7-17(20(12)24)25-34(30)31)21(28)33-18-10-13(9-16(23)19(15)18)32-22(29)27(3)4/h5-7,9-10,25H,8,11H2,1-4H3,(H,30,31)/p-1
InChIKeyDILXDSXGHKYTMD-UHFFFAOYSA-M
MW494.50 g/mol
LogP2.99
Rot. Bonds7

About 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene

4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene (PubChem CID 168982971) has the molecular formula C22H22F2N3O6S- and a molecular weight of 494.50 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene
PubChem CID168982971
Molecular FormulaC22H22F2N3O6S-
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC Name4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene
SMILESCN(C)Cc1c(Cc2cccc(NS(=O)[O-])c2F)c(=O)oc2cc(OC(=O)N(C)C)cc(F)c12
InChIInChI=1S/C22H23F2N3O6S/c1-26(2)11-15-14(8-12-6-5-7-17(20(12)24)25-34(30)31)21(28)33-18-10-13(9-16(23)19(15)18)32-22(29)27(3)4/h5-7,9-10,25H,8,11H2,1-4H3,(H,30,31)/p-1
InChIKeyDILXDSXGHKYTMD-UHFFFAOYSA-M
XLogP2.99
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene
CID 168982937
4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-[methyl(sulfino)amino]phenyl]methyl]-2-oxochromene
CID 168982830
[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-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 169116516
[3-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-4-[[2-fluoroethyl(methyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982905
[3-[(3-amino-2-fluorophenyl)methyl]-4-[[methyl(prop-2-ynyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;methanamine
CID 171565931
[6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 72706631
[3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139159
[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-[(3-amino-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one
CID 165147887

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene?
The IUPAC name of 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene (CID 168982971) is 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene.
What is the SMILES notation for 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene?
The canonical SMILES for 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene is CN(C)Cc1c(Cc2cccc(NS(=O)[O-])c2F)c(=O)oc2cc(OC(=O)N(C)C)cc(F)c12.
What is the InChIKey of 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene?
The InChIKey is DILXDSXGHKYTMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23F2N3O6S/c1-26(2)11-15-14(8-12-6-5-7-17(20(12)24)25-34(30)31)21(28)33-18-10-13(9-16(23)19(15)18)32-22(29)27(3)4/h5-7,9-10,25H,8,11H2,1-4H3,(H,30,31)/p-1.
What are the key properties of 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene?
4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene has a molecular weight of 494.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene is sourced from PubChem (CID 168982971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).