4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide

C23H22FN3O2S — CID 46272890

IUPAC4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
SMILESCSc1ccc(CNC(=O)CCCn2c(=O)c3cccn3c3ccc(F)cc32)cc1
InChIInChI=1S/C23H22FN3O2S/c1-30-18-9-6-16(7-10-18)15-25-22(28)5-3-13-27-21-14-17(24)8-11-19(21)26-12-2-4-20(26)23(27)29/h2,4,6-12,14H,3,5,13,15H2,1H3,(H,25,28)
InChIKeyUPDFDONBWHYPGF-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.21
Rot. Bonds7

About 4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide

4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide (PubChem CID 46272890) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
PubChem CID46272890
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC Name4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
SMILESCSc1ccc(CNC(=O)CCCn2c(=O)c3cccn3c3ccc(F)cc32)cc1
InChIInChI=1S/C23H22FN3O2S/c1-30-18-9-6-16(7-10-18)15-25-22(28)5-3-13-27-21-14-17(24)8-11-19(21)26-12-2-4-20(26)23(27)29/h2,4,6-12,14H,3,5,13,15H2,1H3,(H,25,28)
InChIKeyUPDFDONBWHYPGF-UHFFFAOYSA-N
XLogP4.21
TPSA55.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide with MolForge

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Related Compounds

4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
CID 46272869
4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-propan-2-ylbutanamide
CID 46272812
N-[2-(4-ethoxyphenyl)ethyl]-4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)butanamide
CID 46272868
N-[(4-chlorophenyl)methyl]-4-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)butanamide
CID 22522604
N-[(2R)-butan-2-yl]-4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)butanamide
CID 92872070
N-(2,6-dimethylphenyl)-4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)butanamide
CID 46272798
3-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-(furan-2-ylmethyl)propanamide
CID 46272762
N-cyclohexyl-4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)butanamide
CID 22522775
N-(4-ethoxyphenyl)-4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)butanamide
CID 46272806
4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]butanamide
CID 92872084
N-(3-chloro-4-methoxyphenyl)-4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)butanamide
CID 46272842
2-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 22522714

Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide?
The IUPAC name of 4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide (CID 46272890) is 4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide.
What is the SMILES notation for 4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide?
The canonical SMILES for 4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide is CSc1ccc(CNC(=O)CCCn2c(=O)c3cccn3c3ccc(F)cc32)cc1.
What is the InChIKey of 4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide?
The InChIKey is UPDFDONBWHYPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-30-18-9-6-16(7-10-18)15-25-22(28)5-3-13-27-21-14-17(24)8-11-19(21)26-12-2-4-20(26)23(27)29/h2,4,6-12,14H,3,5,13,15H2,1H3,(H,25,28).
What are the key properties of 4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide?
4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide has a molecular weight of 423.51 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[(4-methylsulfanylphenyl)methyl]butanamide is sourced from PubChem (CID 46272890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).