N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide

C27H30FN3O2 — CID 5032360

IUPACN-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)CCC
InChIInChI=1S/C27H30FN3O2/c1-3-5-17-29(25(32)9-4-2)19-26(33)31-23-11-7-6-10-22(23)30-18-8-12-24(30)27(31)20-13-15-21(28)16-14-20/h6-8,10-16,18,27H,3-5,9,17,19H2,1-2H3
InChIKeyAOZAKMGUFHDREL-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.48
Rot. Bonds8

About N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide

N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide (PubChem CID 5032360) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide
PubChem CID5032360
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC NameN-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)CCC
InChIInChI=1S/C27H30FN3O2/c1-3-5-17-29(25(32)9-4-2)19-26(33)31-23-11-7-6-10-22(23)30-18-8-12-24(30)27(31)20-13-15-21(28)16-14-20/h6-8,10-16,18,27H,3-5,9,17,19H2,1-2H3
InChIKeyAOZAKMGUFHDREL-UHFFFAOYSA-N
XLogP5.48
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-methylbutanamide
CID 5181443
N-butyl-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]pentanamide
CID 42752089
N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 4565084
N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 4988812
N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 4553726
ethyl 2-[[butyl-[2-[(4S)-4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]carbamoyl]amino]acetate
CID 93098109
N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide
CID 4240063
N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]heptanamide
CID 42659622
N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,4-dimethoxybenzamide
CID 3684497
N-butyl-4-chloro-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
CID 5170715
N-butyl-3-cyclopentyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]propanamide
CID 42752037
N-butyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 42752204

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide?
The IUPAC name of N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide (CID 5032360) is N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide.
What is the SMILES notation for N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide?
The canonical SMILES for N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)CCC.
What is the InChIKey of N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide?
The InChIKey is AOZAKMGUFHDREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-3-5-17-29(25(32)9-4-2)19-26(33)31-23-11-7-6-10-22(23)30-18-8-12-24(30)27(31)20-13-15-21(28)16-14-20/h6-8,10-16,18,27H,3-5,9,17,19H2,1-2H3.
What are the key properties of N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide?
N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide has a molecular weight of 447.55 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]butanamide is sourced from PubChem (CID 5032360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).