lithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide

C26H29ClFLiN3O6S- — CID 171565905

IUPAClithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide
SMILESCN(C)C(=O)Oc1cc2oc(=O)c(Cc3ccc[c-]c3Cl)c(CN3CCC3)c2cc1F.[CH2-]S(=O)(=O)N(C)C.[Li+]
InChIInChI=1S/C23H21ClFN2O4.C3H8NO2S.Li/c1-26(2)23(29)31-21-12-20-15(11-19(21)25)17(13-27-8-5-9-27)16(22(28)30-20)10-14-6-3-4-7-18(14)24;1-4(2)7(3,5)6;/h3-4,6,11-12H,5,8-10,13H2,1-2H3;3H2,1-2H3;/q2*-1;+1
InChIKeyLBMGVDRATRCQIQ-UHFFFAOYSA-N
MW572.99 g/mol
LogP0.92
Rot. Bonds6

About lithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide

lithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide (PubChem CID 171565905) has the molecular formula C26H29ClFLiN3O6S- and a molecular weight of 572.99 g/mol. Its IUPAC name is lithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Namelithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide
PubChem CID171565905
Molecular FormulaC26H29ClFLiN3O6S-
Molecular Weight572.99 g/mol
Exact Mass572.16
IUPAC Namelithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide
SMILESCN(C)C(=O)Oc1cc2oc(=O)c(Cc3ccc[c-]c3Cl)c(CN3CCC3)c2cc1F.[CH2-]S(=O)(=O)N(C)C.[Li+]
InChIInChI=1S/C23H21ClFN2O4.C3H8NO2S.Li/c1-26(2)23(29)31-21-12-20-15(11-19(21)25)17(13-27-8-5-9-27)16(22(28)30-20)10-14-6-3-4-7-18(14)24;1-4(2)7(3,5)6;/h3-4,6,11-12H,5,8-10,13H2,1-2H3;3H2,1-2H3;/q2*-1;+1
InChIKeyLBMGVDRATRCQIQ-UHFFFAOYSA-N
XLogP0.92
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.99
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[(5-amino-6-chlorocyclohexa-1,5-dien-3-yn-1-yl)methyl]-6-fluoro-2-oxo-4-(piperazin-1-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate
CID 168982964
[2-chloro-3-[[6-chloro-7-(dimethylcarbamoyloxy)-2-oxo-4-(piperazin-1-ylmethyl)chromen-3-yl]methyl]phenyl]azanide
CID 168982902
[6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 24753501
[6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 72706631
[6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491583
[3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 71491582
[2-(piperidin-1-ylmethyl)phenyl] N,N-dimethylcarbamate
CID 11043577
[4-(bromomethyl)-6-chloro-3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;ethane
CID 169116478
[4-[(dimethylamino)methyl]-3-[[2-fluoro-3-(methylsulfamoylmethyl)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982876
[6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139504
[3-[[3-(chloromethyl)-2-fluorophenyl]methyl]-4-[(dimethylamino)methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982897
(3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 89233759

Frequently Asked Questions

What is the IUPAC name of lithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide?
The IUPAC name of lithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide (CID 171565905) is lithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide.
What is the SMILES notation for lithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide?
The canonical SMILES for lithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide is CN(C)C(=O)Oc1cc2oc(=O)c(Cc3ccc[c-]c3Cl)c(CN3CCC3)c2cc1F.[CH2-]S(=O)(=O)N(C)C.[Li+].
What is the InChIKey of lithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide?
The InChIKey is LBMGVDRATRCQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN2O4.C3H8NO2S.Li/c1-26(2)23(29)31-21-12-20-15(11-19(21)25)17(13-27-8-5-9-27)16(22(28)30-20)10-14-6-3-4-7-18(14)24;1-4(2)7(3,5)6;/h3-4,6,11-12H,5,8-10,13H2,1-2H3;3H2,1-2H3;/q2*-1;+1.
What are the key properties of lithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide?
lithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide has a molecular weight of 572.99 g/mol, XLogP of 0.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;[4-(azetidin-1-ylmethyl)-3-[(2-chlorobenzene-3-id-1-yl)methyl]-6-fluoro-2-oxochromen-7-yl] N,N-dimethylcarbamate;N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 171565905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).