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

C25H25FN4O3 — CID 46357498

IUPACethyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCC2(CC1)Nc1cc(F)ccc1-n1cccc12
InChIInChI=1S/C25H25FN4O3/c1-2-33-23(31)18-6-3-4-7-19(18)27-24(32)29-14-11-25(12-15-29)22-8-5-13-30(22)21-10-9-17(26)16-20(21)28-25/h3-10,13,16,28H,2,11-12,14-15H2,1H3,(H,27,32)
InChIKeyPCGAEYJMWQPEHZ-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.74
Rot. Bonds3

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

ethyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate (PubChem CID 46357498) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is ethyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate
PubChem CID46357498
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Nameethyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCC2(CC1)Nc1cc(F)ccc1-n1cccc12
InChIInChI=1S/C25H25FN4O3/c1-2-33-23(31)18-6-3-4-7-19(18)27-24(32)29-14-11-25(12-15-29)22-8-5-13-30(22)21-10-9-17(26)16-20(21)28-25/h3-10,13,16,28H,2,11-12,14-15H2,1H3,(H,27,32)
InChIKeyPCGAEYJMWQPEHZ-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 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(1-acetyl-1H-indol-3-yl)amino]benzoate
CID 878641
methyl 2-{[(1-ethyl-6-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]amino}benzoate
CID 3237097
ethyl 2-{[(1-ethyl-6-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]amino}benzoate
CID 3241563
Ethyl 4-({6-[(4-fluorophenyl)methyl]-5-oxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-7-YL}amino)benzoate
CID 3242059
methyl 2-[(3-oxo-2-pyridin-3-yl-1H-isoindol-1-yl)amino]benzoate
CID 5309131
methyl 2-({[7-[(2-pyridinylcarbonyl)amino]-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}amino)benzoate
CID 24817752
Methyl 3-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate
CID 11675779
Ethyl 2-{[({1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-YL}methyl)carbamoyl]amino}benzoate
CID 16011714
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
CID 16018068
Ethyl 4-[({7'-fluoro-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-A]quinoxalin]-1-YL}carbonyl)amino]benzoate
CID 22580709
Methyl 3-[({7'-fluoro-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-A]quinoxalin]-1-YL}carbonyl)amino]benzoate
CID 22580721

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate (CID 46357498) is ethyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)N1CCC2(CC1)Nc1cc(F)ccc1-n1cccc12.
What is the InChIKey of ethyl 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
The InChIKey is PCGAEYJMWQPEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-2-33-23(31)18-6-3-4-7-19(18)27-24(32)29-14-11-25(12-15-29)22-8-5-13-30(22)21-10-9-17(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 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate?
ethyl 2-[(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 2-[(7-fluorospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carbonyl)amino]benzoate is sourced from PubChem (CID 46357498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).