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

C32H32FN3O4 — CID 3684497

IUPACN-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,4-dimethoxybenzamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C32H32FN3O4/c1-4-5-18-34(32(38)25-17-16-24(39-2)20-29(25)40-3)21-30(37)36-27-10-7-6-9-26(27)35-19-8-11-28(35)31(36)22-12-14-23(33)15-13-22/h6-17,19-20,31H,4-5,18,21H2,1-3H3
InChIKeyNDVUEOOPAPRHNR-UHFFFAOYSA-N
MW541.62 g/mol
LogP6.01
Rot. Bonds9

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

N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,4-dimethoxybenzamide (PubChem CID 3684497) has the molecular formula C32H32FN3O4 and a molecular weight of 541.62 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,4-dimethoxybenzamide
PubChem CID3684497
Molecular FormulaC32H32FN3O4
Molecular Weight541.62 g/mol
Exact Mass541.24
IUPAC NameN-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,4-dimethoxybenzamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)c1ccc(OC)cc1OC
InChIInChI=1S/C32H32FN3O4/c1-4-5-18-34(32(38)25-17-16-24(39-2)20-29(25)40-3)21-30(37)36-27-10-7-6-9-26(27)35-19-8-11-28(35)31(36)22-12-14-23(33)15-13-22/h6-17,19-20,31H,4-5,18,21H2,1-3H3
InChIKeyNDVUEOOPAPRHNR-UHFFFAOYSA-N
XLogP6.01
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-N-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-methoxybenzamide
CID 4038873
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]-2-phenoxyacetamide
CID 4988812
N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]tetradecanamide
CID 4240063
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]-2,2-dimethylpropanamide
CID 4565084
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]-4-nitrobenzamide
CID 5026962
1-butyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(3-methoxyphenyl)urea
CID 42659690
N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylbutanamide
CID 42752043
N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2-phenylmethoxyacetamide
CID 3672809
N-butyl-4-chloro-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide
CID 5000452

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]-2,4-dimethoxybenzamide?
The IUPAC name of N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,4-dimethoxybenzamide (CID 3684497) is N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,4-dimethoxybenzamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C(=O)c1ccc(OC)cc1OC.
What is the InChIKey of N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,4-dimethoxybenzamide?
The InChIKey is NDVUEOOPAPRHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O4/c1-4-5-18-34(32(38)25-17-16-24(39-2)20-29(25)40-3)21-30(37)36-27-10-7-6-9-26(27)35-19-8-11-28(35)31(36)22-12-14-23(33)15-13-22/h6-17,19-20,31H,4-5,18,21H2,1-3H3.
What are the key properties of N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,4-dimethoxybenzamide?
N-butyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-2,4-dimethoxybenzamide has a molecular weight of 541.62 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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]-2,4-dimethoxybenzamide is sourced from PubChem (CID 3684497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).