ethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate

C25H27FN4O3 — CID 46093066

IUPACethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(C(=O)c2cc(F)ccc2C)CC1
InChIInChI=1S/C25H27FN4O3/c1-5-33-25(32)22-23(28-21-13-17(4)16(3)12-20(21)27-22)29-8-10-30(11-9-29)24(31)19-14-18(26)7-6-15(19)2/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyXXQYONJYNCPLEB-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.83
Rot. Bonds4

About ethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate

ethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate (PubChem CID 46093066) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is ethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
PubChem CID46093066
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Nameethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(C(=O)c2cc(F)ccc2C)CC1
InChIInChI=1S/C25H27FN4O3/c1-5-33-25(32)22-23(28-21-13-17(4)16(3)12-20(21)27-22)29-8-10-30(11-9-29)24(31)19-14-18(26)7-6-15(19)2/h6-7,12-14H,5,8-11H2,1-4H3
InChIKeyXXQYONJYNCPLEB-UHFFFAOYSA-N
XLogP3.83
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6,7-dimethyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46093032
ethyl 6,7-dimethyl-3-[4-(2,3,4,5,6-pentafluorobenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46093104
ethyl 3-[4-(2-ethoxy-2-oxoacetyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 46092998
ethyl 3-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 46093160
ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 39886321
ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093613
ethyl 6,7-dichloro-3-[4-(furan-2-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46091300
ethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 46093776
ethyl 6,7-dichloro-3-[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]quinoxaline-2-carboxylate
CID 92762178
ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093128
ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469859
(5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093511

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate (CID 46093066) is ethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(C(=O)c2cc(F)ccc2C)CC1.
What is the InChIKey of ethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate?
The InChIKey is XXQYONJYNCPLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-5-33-25(32)22-23(28-21-13-17(4)16(3)12-20(21)27-22)29-8-10-30(11-9-29)24(31)19-14-18(26)7-6-15(19)2/h6-7,12-14H,5,8-11H2,1-4H3.
What are the key properties of ethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate?
ethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate has a molecular weight of 450.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate is sourced from PubChem (CID 46093066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).