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

C25H25FN4O3 — CID 22580709

IUPACethyl 4-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC3(CC2)Nc2cc(F)ccc2-n2cccc23)cc1
InChIInChI=1S/C25H25FN4O3/c1-2-33-23(31)17-5-8-19(9-6-17)27-24(32)29-14-11-25(12-15-29)22-4-3-13-30(22)21-10-7-18(26)16-20(21)28-25/h3-10,13,16,28H,2,11-12,14-15H2,1H3,(H,27,32)
InChIKeySFANKRMTJUVMFY-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.74
Rot. Bonds3

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

ethyl 4-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate (PubChem CID 22580709) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is ethyl 4-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate
PubChem CID22580709
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Nameethyl 4-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC3(CC2)Nc2cc(F)ccc2-n2cccc23)cc1
InChIInChI=1S/C25H25FN4O3/c1-2-33-23(31)17-5-8-19(9-6-17)27-24(32)29-14-11-25(12-15-29)22-4-3-13-30(22)21-10-7-18(26)16-20(21)28-25/h3-10,13,16,28H,2,11-12,14-15H2,1H3,(H,27,32)
InChIKeySFANKRMTJUVMFY-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

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

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Related Compounds

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Ethyl 4-({6-[(4-fluorophenyl)methyl]-5-oxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-7-YL}amino)benzoate
CID 3242059
Methyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate
CID 11647095
n'-(4-Ethoxycarbonylphenyl)-n-(1-(6-trifluoromethyl-quinoxaline-2,3(1h,4h)dion-7-yl)pyrrol-3-ylmethyl)urea
CID 15840183
2-[7-[3-[[(4-ethoxycarbonylphenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
CID 15840185
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CID 16018154
Ethyl 4-(pyrrolo[1,2-a]quinoxalin-4-ylamino)benzoate
CID 400207
4-[[3-oxo-2-(3-pyridinyl)-1H-isoindol-1-yl]amino]benzoic acid ethyl ester
CID 5307618
Ethyl 3-(2-{4-oxo-4H,5H-pyrrolo[1,2-A]quinoxalin-5-YL}acetamido)benzoate
CID 16018004
Ethyl 4-(3-{4-oxo-4H,5H-pyrrolo[1,2-A]quinoxalin-5-YL}propanamido)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate (CID 22580709) is ethyl 4-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCC3(CC2)Nc2cc(F)ccc2-n2cccc23)cc1.
What is the InChIKey of ethyl 4-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
The InChIKey is SFANKRMTJUVMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-2-33-23(31)17-5-8-19(9-6-17)27-24(32)29-14-11-25(12-15-29)22-4-3-13-30(22)21-10-7-18(26)16-20(21)28-25/h3-10,13,16,28H,2,11-12,14-15H2,1H3,(H,27,32).
What are the key properties of ethyl 4-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
ethyl 4-[(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 4-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate is sourced from PubChem (CID 22580709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).