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

C25H25FN4O3 — CID 46357502

IUPACethyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCC3(CC2)Nc2cc(F)ccc2-n2cccc23)c1
InChIInChI=1S/C25H25FN4O3/c1-2-33-23(31)17-5-3-6-19(15-17)27-24(32)29-13-10-25(11-14-29)22-7-4-12-30(22)21-9-8-18(26)16-20(21)28-25/h3-9,12,15-16,28H,2,10-11,13-14H2,1H3,(H,27,32)
InChIKeyPYASWTQWQMFXRS-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.74
Rot. Bonds3

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

ethyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate (PubChem CID 46357502) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is ethyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate
PubChem CID46357502
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Nameethyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCC3(CC2)Nc2cc(F)ccc2-n2cccc23)c1
InChIInChI=1S/C25H25FN4O3/c1-2-33-23(31)17-5-3-6-19(15-17)27-24(32)29-13-10-25(11-14-29)22-7-4-12-30(22)21-9-8-18(26)16-20(21)28-25/h3-9,12,15-16,28H,2,10-11,13-14H2,1H3,(H,27,32)
InChIKeyPYASWTQWQMFXRS-UHFFFAOYSA-N
XLogP4.74
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate (CID 46357502) is ethyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)N2CCC3(CC2)Nc2cc(F)ccc2-n2cccc23)c1.
What is the InChIKey of ethyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
The InChIKey is PYASWTQWQMFXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-2-33-23(31)17-5-3-6-19(15-17)27-24(32)29-13-10-25(11-14-29)22-7-4-12-30(22)21-9-8-18(26)16-20(21)28-25/h3-9,12,15-16,28H,2,10-11,13-14H2,1H3,(H,27,32).
What are the key properties of ethyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
ethyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate has a molecular weight of 448.50 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate is sourced from PubChem (CID 46357502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).