ethane;5-fluoro-3-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one

C23H27FN2O2 — CID 170703450

IUPACethane;5-fluoro-3-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one
SMILESCC.Cc1ccc(-c2cc3c(F)cc(N4CCN(C)CC4)cc3oc2=O)cc1
InChIInChI=1S/C21H21FN2O2.C2H6/c1-14-3-5-15(6-4-14)17-13-18-19(22)11-16(12-20(18)26-21(17)25)24-9-7-23(2)8-10-24;1-2/h3-6,11-13H,7-10H2,1-2H3;1-2H3
InChIKeyLIHREGYXHJSWKN-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.69
Rot. Bonds2

About ethane;5-fluoro-3-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one

ethane;5-fluoro-3-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one (PubChem CID 170703450) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is ethane;5-fluoro-3-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one.

Molecular Properties

Compound Nameethane;5-fluoro-3-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one
PubChem CID170703450
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Nameethane;5-fluoro-3-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one
SMILESCC.Cc1ccc(-c2cc3c(F)cc(N4CCN(C)CC4)cc3oc2=O)cc1
InChIInChI=1S/C21H21FN2O2.C2H6/c1-14-3-5-15(6-4-14)17-13-18-19(22)11-16(12-20(18)26-21(17)25)24-9-7-23(2)8-10-24;1-2/h3-6,11-13H,7-10H2,1-2H3;1-2H3
InChIKeyLIHREGYXHJSWKN-UHFFFAOYSA-N
XLogP4.69
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-difluoro-4-methylphenyl)-4-methylpiperazine;ethane
CID 177032628
7-(3,4-dimethylpiperazin-1-yl)-5-fluoro-3-(6-methylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one
CID 123862457
7-(1,4-diazepan-1-yl)-5-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-(6-ethylimidazo[1,2-a]pyridin-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(8-ethyl-6-methylimidazo[1,2-a]pyridin-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(8-ethyl-6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one
CID 161036640
ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine
CID 143579449
7-hydroxy-4-methyl-3-(4-methylpiperazin-1-yl)chromen-2-one
CID 45104750
3-(4-fluorophenyl)-5-methyl-1-(4-methylpiperazin-1-yl)indole
CID 10245637
1-(4-ethyl-3-fluorophenyl)-4-methylpiperazine
CID 70652464
3-(4-chlorophenyl)-7-methylchromen-2-one
CID 95049008
4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one
CID 87648894
1-methyl-4-(4-methylphenyl)-1,4-diazocane
CID 143370715
2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one
CID 142252710
3-(6-methylimidazo[1,2-a]pyridin-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[3,2-c]pyridin-2-one
CID 71731522

Frequently Asked Questions

What is the IUPAC name of ethane;5-fluoro-3-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one?
The IUPAC name of ethane;5-fluoro-3-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one (CID 170703450) is ethane;5-fluoro-3-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one.
What is the SMILES notation for ethane;5-fluoro-3-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one?
The canonical SMILES for ethane;5-fluoro-3-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one is CC.Cc1ccc(-c2cc3c(F)cc(N4CCN(C)CC4)cc3oc2=O)cc1.
What is the InChIKey of ethane;5-fluoro-3-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one?
The InChIKey is LIHREGYXHJSWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2.C2H6/c1-14-3-5-15(6-4-14)17-13-18-19(22)11-16(12-20(18)26-21(17)25)24-9-7-23(2)8-10-24;1-2/h3-6,11-13H,7-10H2,1-2H3;1-2H3.
What are the key properties of ethane;5-fluoro-3-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one?
ethane;5-fluoro-3-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one has a molecular weight of 382.48 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-fluoro-3-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)chromen-2-one is sourced from PubChem (CID 170703450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).