methyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate

C24H23FN4O3 — CID 22580721

IUPACmethyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCC3(CC2)Nc2cc(F)ccc2-n2cccc23)c1
InChIInChI=1S/C24H23FN4O3/c1-32-22(30)16-4-2-5-18(14-16)26-23(31)28-12-9-24(10-13-28)21-6-3-11-29(21)20-8-7-17(25)15-19(20)27-24/h2-8,11,14-15,27H,9-10,12-13H2,1H3,(H,26,31)
InChIKeyQSFKNBCOLHOIHD-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.35
Rot. Bonds2

About methyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate

methyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate (PubChem CID 22580721) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is methyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate
PubChem CID22580721
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Namemethyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCC3(CC2)Nc2cc(F)ccc2-n2cccc23)c1
InChIInChI=1S/C24H23FN4O3/c1-32-22(30)16-4-2-5-18(14-16)26-23(31)28-12-9-24(10-13-28)21-6-3-11-29(21)20-8-7-17(25)15-19(20)27-24/h2-8,11,14-15,27H,9-10,12-13H2,1H3,(H,26,31)
InChIKeyQSFKNBCOLHOIHD-UHFFFAOYSA-N
XLogP4.35
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate (CID 22580721) is methyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)N2CCC3(CC2)Nc2cc(F)ccc2-n2cccc23)c1.
What is the InChIKey of methyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
The InChIKey is QSFKNBCOLHOIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-32-22(30)16-4-2-5-18(14-16)26-23(31)28-12-9-24(10-13-28)21-6-3-11-29(21)20-8-7-17(25)15-19(20)27-24/h2-8,11,14-15,27H,9-10,12-13H2,1H3,(H,26,31).
What are the key properties of methyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
methyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate has a molecular weight of 434.47 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate is sourced from PubChem (CID 22580721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).