(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone

C23H25N5O4S — CID 4855032

IUPAC(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone
SMILESCN1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2nc3ccccc3nc21
InChIInChI=1S/C23H25N5O4S/c1-26-10-5-11-28(22-21(26)24-19-8-2-3-9-20(19)25-22)23(29)17-6-4-7-18(16-17)33(30,31)27-12-14-32-15-13-27/h2-4,6-9,16H,5,10-15H2,1H3
InChIKeyZSELHUKBBYLNER-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.14
Rot. Bonds3

About (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone

(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 4855032) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID4855032
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone
SMILESCN1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2nc3ccccc3nc21
InChIInChI=1S/C23H25N5O4S/c1-26-10-5-11-28(22-21(26)24-19-8-2-3-9-20(19)25-22)23(29)17-6-4-7-18(16-17)33(30,31)27-12-14-32-15-13-27/h2-4,6-9,16H,5,10-15H2,1H3
InChIKeyZSELHUKBBYLNER-UHFFFAOYSA-N
XLogP2.14
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone
CID 24628022
1-[4-[3-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxaline-4-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 16623460
(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone
CID 9192955
morpholin-4-yl-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 743019
1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
CID 16623351
(3,3-dimethylmorpholin-4-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 110353758
(3-morpholin-4-ylsulfonylphenyl)-phenothiazin-10-ylmethanone
CID 1127088
2-(2,6-dimethylanilino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824761
[(3S)-3-methylpiperidin-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 8764281
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 9295928
(3-morpholin-4-ylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402219
N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 3947169

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone (CID 4855032) is (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone is CN1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2nc3ccccc3nc21.
What is the InChIKey of (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is ZSELHUKBBYLNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-26-10-5-11-28(22-21(26)24-19-8-2-3-9-20(19)25-22)23(29)17-6-4-7-18(16-17)33(30,31)27-12-14-32-15-13-27/h2-4,6-9,16H,5,10-15H2,1H3.
What are the key properties of (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone?
(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 467.55 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 4855032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).