ethyl 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate

C27H23F3N6O4 — CID 15817047

IUPACethyl 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(CNC(=O)Nc5ccccc5)c4)cc3n2c1C
InChIInChI=1S/C27H23F3N6O4/c1-3-40-25(38)22-15(2)36-21-12-20(18(27(28,29)30)11-19(21)33-24(37)23(36)34-22)35-10-9-16(14-35)13-31-26(39)32-17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,33,37)(H2,31,32,39)
InChIKeyOTUADXVLLDVNFR-UHFFFAOYSA-N
MW552.51 g/mol
LogP4.79
Rot. Bonds6

About ethyl 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate

ethyl 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate (PubChem CID 15817047) has the molecular formula C27H23F3N6O4 and a molecular weight of 552.51 g/mol. Its IUPAC name is ethyl 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
PubChem CID15817047
Molecular FormulaC27H23F3N6O4
Molecular Weight552.51 g/mol
Exact Mass552.17
IUPAC Nameethyl 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(CNC(=O)Nc5ccccc5)c4)cc3n2c1C
InChIInChI=1S/C27H23F3N6O4/c1-3-40-25(38)22-15(2)36-21-12-20(18(27(28,29)30)11-19(21)33-24(37)23(36)34-22)35-10-9-16(14-35)13-31-26(39)32-17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,33,37)(H2,31,32,39)
InChIKeyOTUADXVLLDVNFR-UHFFFAOYSA-N
XLogP4.79
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.51
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate (CID 15817047) is ethyl 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate is CCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(CNC(=O)Nc5ccccc5)c4)cc3n2c1C.
What is the InChIKey of ethyl 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The InChIKey is OTUADXVLLDVNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O4/c1-3-40-25(38)22-15(2)36-21-12-20(18(27(28,29)30)11-19(21)33-24(37)23(36)34-22)35-10-9-16(14-35)13-31-26(39)32-17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,33,37)(H2,31,32,39).
What are the key properties of ethyl 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
ethyl 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate has a molecular weight of 552.51 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-oxo-8-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 15817047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).