methyl 3-(2,3-difluoro-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)-3-methoxypropanoate

C21H18F2N2O4 — CID 142958645

IUPACmethyl 3-(2,3-difluoro-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)-3-methoxypropanoate
SMILESCOC(=O)CC(OC)c1cc2n(c(=O)c1C)Cc1cc3cc(F)c(F)cc3nc1-2
InChIInChI=1S/C21H18F2N2O4/c1-10-13(18(28-2)8-19(26)29-3)6-17-20-12(9-25(17)21(10)27)4-11-5-14(22)15(23)7-16(11)24-20/h4-7,18H,8-9H2,1-3H3
InChIKeyMCNIJXOZWUNMPZ-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.26
Rot. Bonds4

About methyl 3-(2,3-difluoro-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)-3-methoxypropanoate

methyl 3-(2,3-difluoro-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)-3-methoxypropanoate (PubChem CID 142958645) has the molecular formula C21H18F2N2O4 and a molecular weight of 400.38 g/mol. Its IUPAC name is methyl 3-(2,3-difluoro-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)-3-methoxypropanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-difluoro-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)-3-methoxypropanoate
PubChem CID142958645
Molecular FormulaC21H18F2N2O4
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Namemethyl 3-(2,3-difluoro-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)-3-methoxypropanoate
SMILESCOC(=O)CC(OC)c1cc2n(c(=O)c1C)Cc1cc3cc(F)c(F)cc3nc1-2
InChIInChI=1S/C21H18F2N2O4/c1-10-13(18(28-2)8-19(26)29-3)6-17-20-12(9-25(17)21(10)27)4-11-5-14(22)15(23)7-16(11)24-20/h4-7,18H,8-9H2,1-3H3
InChIKeyMCNIJXOZWUNMPZ-UHFFFAOYSA-N
XLogP3.26
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(2,3-difluoro-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)-3-methoxypropanoate with MolForge

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Related Compounds

1-(2-cyano-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl 2-aminoacetate
CID 54288547
1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl 2-aminoacetate;2,2,2-trifluoroacetic acid
CID 67874022
[(1R)-1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl] (2R)-pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 21308396
(20R)-20-ethoxy-20-ethyl-6,7-difluoro-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 174274699
1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67874023
1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl 2-imidazol-1-ylacetate;hydrochloride
CID 86753926
1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl 4-[(dimethylamino)methyl]benzoate
CID 54178196
20-ethyl-6-fluoro-20-hydroxy-7-methyl-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-dione
CID 10500818
[(19S)-19-ethyl-6-fluoro-7-(methylcarbamoyloxy)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] propanoate
CID 170069187
8-methyl-7-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]-11H-indolizino[1,2-b]quinolin-9-one
CID 10009187
[(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate
CID 170076882
[2-hydroxy-7-[(1R)-1-hydroxyethyl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate
CID 146416809

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-difluoro-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)-3-methoxypropanoate?
The IUPAC name of methyl 3-(2,3-difluoro-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)-3-methoxypropanoate (CID 142958645) is methyl 3-(2,3-difluoro-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)-3-methoxypropanoate.
What is the SMILES notation for methyl 3-(2,3-difluoro-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)-3-methoxypropanoate?
The canonical SMILES for methyl 3-(2,3-difluoro-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)-3-methoxypropanoate is COC(=O)CC(OC)c1cc2n(c(=O)c1C)Cc1cc3cc(F)c(F)cc3nc1-2.
What is the InChIKey of methyl 3-(2,3-difluoro-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)-3-methoxypropanoate?
The InChIKey is MCNIJXOZWUNMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4/c1-10-13(18(28-2)8-19(26)29-3)6-17-20-12(9-25(17)21(10)27)4-11-5-14(22)15(23)7-16(11)24-20/h4-7,18H,8-9H2,1-3H3.
What are the key properties of methyl 3-(2,3-difluoro-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)-3-methoxypropanoate?
methyl 3-(2,3-difluoro-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)-3-methoxypropanoate has a molecular weight of 400.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-difluoro-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)-3-methoxypropanoate is sourced from PubChem (CID 142958645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).