4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline

C22H21FN4O2S — CID 46259582

IUPAC4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCN(c2nc3ccccc3n3cccc23)CC1
InChIInChI=1S/C22H21FN4O2S/c23-17-8-10-18(11-9-17)30(28,29)26-13-4-12-25(15-16-26)22-21-7-3-14-27(21)20-6-2-1-5-19(20)24-22/h1-3,5-11,14H,4,12-13,15-16H2
InChIKeyUSUBQEFKMFBCSZ-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.53
Rot. Bonds3

About 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline

4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline (PubChem CID 46259582) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline
PubChem CID46259582
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCN(c2nc3ccccc3n3cccc23)CC1
InChIInChI=1S/C22H21FN4O2S/c23-17-8-10-18(11-9-17)30(28,29)26-13-4-12-25(15-16-26)22-21-7-3-14-27(21)20-6-2-1-5-19(20)24-22/h1-3,5-11,14H,4,12-13,15-16H2
InChIKeyUSUBQEFKMFBCSZ-UHFFFAOYSA-N
XLogP3.53
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline
CID 46259642
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methylquinoxaline
CID 31007687
7-bromo-4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyrrolo[1,2-a]quinoxaline
CID 46259518
2-[(1R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-4-piperidin-1-ylquinazoline
CID 92753675
1-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 648905
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 50805027
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 22581892
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[1,3]thiazolo[5,4-b]pyridine
CID 53084458
4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 26449073
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline
CID 17455125
1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 38257109

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline?
The IUPAC name of 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline (CID 46259582) is 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline?
The canonical SMILES for 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline is O=S(=O)(c1ccc(F)cc1)N1CCCN(c2nc3ccccc3n3cccc23)CC1.
What is the InChIKey of 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline?
The InChIKey is USUBQEFKMFBCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c23-17-8-10-18(11-9-17)30(28,29)26-13-4-12-25(15-16-26)22-21-7-3-14-27(21)20-6-2-1-5-19(20)24-22/h1-3,5-11,14H,4,12-13,15-16H2.
What are the key properties of 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline?
4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline has a molecular weight of 424.50 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 46259582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).