[3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

C23H24ClFN2O4 — CID 168982897

IUPAC[3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCN(C)Cc1c(Cc2cccc(CCl)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIInChI=1S/C23H24ClFN2O4/c1-26(2)13-19-17-9-8-16(30-23(29)27(3)4)11-20(17)31-22(28)18(19)10-14-6-5-7-15(12-24)21(14)25/h5-9,11H,10,12-13H2,1-4H3
InChIKeyYLRFVAYHKKMKQK-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.38
Rot. Bonds6

About [3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

[3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 168982897) has the molecular formula C23H24ClFN2O4 and a molecular weight of 446.91 g/mol. Its IUPAC name is [3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID168982897
Molecular FormulaC23H24ClFN2O4
Molecular Weight446.91 g/mol
Exact Mass446.14
IUPAC Name[3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCN(C)Cc1c(Cc2cccc(CCl)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIInChI=1S/C23H24ClFN2O4/c1-26(2)13-19-17-9-8-16(30-23(29)27(3)4)11-20(17)31-22(28)18(19)10-14-6-5-7-15(12-24)21(14)25/h5-9,11H,10,12-13H2,1-4H3
InChIKeyYLRFVAYHKKMKQK-UHFFFAOYSA-N
XLogP4.38
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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-[[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
[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-[(dimethylamino)methyl]-7-(2-methoxyethoxymethoxy)chromen-2-one
CID 165147887
4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-3-[[2-fluoro-3-(sulfinoamino)phenyl]methyl]-5-methoxy-2-oxochromene
CID 168982937
4-[(dimethylamino)methyl]-7-(dimethylcarbamoyloxy)-5-fluoro-3-[[2-fluoro-3-(sulfinatoamino)phenyl]methyl]-2-oxochromene
CID 168982971
[4-(fluoromethyl)-3-[(3-nitrosophenyl)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 88950498
[3-[[2-fluoro-3-(methylsulfinamoylamino)phenyl]methyl]-4-[2-(oxan-4-ylamino)-2-oxoethyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 169116516
[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 [3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 168982897) is [3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is CN(C)Cc1c(Cc2cccc(CCl)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12.
What is the InChIKey of [3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is YLRFVAYHKKMKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O4/c1-26(2)13-19-17-9-8-16(30-23(29)27(3)4)11-20(17)31-22(28)18(19)10-14-6-5-7-15(12-24)21(14)25/h5-9,11H,10,12-13H2,1-4H3.
What are the key properties of [3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 446.91 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 168982897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).