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

C28H32FN3O2 — CID 4565084

IUPACN-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C28H32FN3O2/c1-5-6-17-30(27(34)28(2,3)4)19-25(33)32-23-11-8-7-10-22(23)31-18-9-12-24(31)26(32)20-13-15-21(29)16-14-20/h7-16,18,26H,5-6,17,19H2,1-4H3
InChIKeyIUGICDDXVDCBRD-UHFFFAOYSA-N
MW461.58 g/mol
LogP5.73
Rot. Bonds6

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

N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide (PubChem CID 4565084) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide
PubChem CID4565084
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC NameN-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C28H32FN3O2/c1-5-6-17-30(27(34)28(2,3)4)19-25(33)32-23-11-8-7-10-22(23)31-18-9-12-24(31)26(32)20-13-15-21(29)16-14-20/h7-16,18,26H,5-6,17,19H2,1-4H3
InChIKeyIUGICDDXVDCBRD-UHFFFAOYSA-N
XLogP5.73
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.73
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]butanamide
CID 5032360
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-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 4988812
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-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 4553726
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]-2,4-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
1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-fluorophenyl)urea
CID 3537236
N-butyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-phenylbenzamide
CID 3971355
1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 42752467
N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]heptanamide
CID 42659622

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]-2,2-dimethylpropanamide?
The IUPAC name of N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide (CID 4565084) is N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)C(C)(C)C.
What is the InChIKey of N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide?
The InChIKey is IUGICDDXVDCBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O2/c1-5-6-17-30(27(34)28(2,3)4)19-25(33)32-23-11-8-7-10-22(23)31-18-9-12-24(31)26(32)20-13-15-21(29)16-14-20/h7-16,18,26H,5-6,17,19H2,1-4H3.
What are the key properties of N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide?
N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,2-dimethylpropanamide has a molecular weight of 461.58 g/mol, XLogP of 5.73, 6 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 4565084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).