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

C24H23FN4O3 — CID 22580697

IUPACmethyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCC2(CC1)Nc1cc(F)ccc1-n1cccc12
InChIInChI=1S/C24H23FN4O3/c1-32-22(30)17-5-2-3-6-18(17)26-23(31)28-13-10-24(11-14-28)21-7-4-12-29(21)20-9-8-16(25)15-19(20)27-24/h2-9,12,15,27H,10-11,13-14H2,1H3,(H,26,31)
InChIKeyFDBKBAVUJRFVHA-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.35
Rot. Bonds2

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

methyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate (PubChem CID 22580697) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is methyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate
PubChem CID22580697
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Namemethyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCC2(CC1)Nc1cc(F)ccc1-n1cccc12
InChIInChI=1S/C24H23FN4O3/c1-32-22(30)17-5-2-3-6-18(17)26-23(31)28-13-10-24(11-14-28)21-7-4-12-29(21)20-9-8-16(25)15-19(20)27-24/h2-9,12,15,27H,10-11,13-14H2,1H3,(H,26,31)
InChIKeyFDBKBAVUJRFVHA-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 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate (CID 22580697) is methyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCC2(CC1)Nc1cc(F)ccc1-n1cccc12.
What is the InChIKey of methyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
The InChIKey is FDBKBAVUJRFVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-32-22(30)17-5-2-3-6-18(17)26-23(31)28-13-10-24(11-14-28)21-7-4-12-29(21)20-9-8-16(25)15-19(20)27-24/h2-9,12,15,27H,10-11,13-14H2,1H3,(H,26,31).
What are the key properties of methyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
methyl 2-[(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 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate is sourced from PubChem (CID 22580697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).