[3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone

C24H27N5O3S — CID 24628022

IUPAC[3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c2nc3ccccc3nc21
InChIInChI=1S/C24H27N5O3S/c1-27-15-16-29(23-22(27)25-20-11-4-5-12-21(20)26-23)24(30)18-9-8-10-19(17-18)33(31,32)28-13-6-2-3-7-14-28/h4-5,8-12,17H,2-3,6-7,13-16H2,1H3
InChIKeyQHZUKLKOJGOTTP-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.29
Rot. Bonds3

About [3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone

[3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone (PubChem CID 24628022) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is [3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone.

Molecular Properties

Compound Name[3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone
PubChem CID24628022
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name[3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c2nc3ccccc3nc21
InChIInChI=1S/C24H27N5O3S/c1-27-15-16-29(23-22(27)25-20-11-4-5-12-21(20)26-23)24(30)18-9-8-10-19(17-18)33(31,32)28-13-6-2-3-7-14-28/h4-5,8-12,17H,2-3,6-7,13-16H2,1H3
InChIKeyQHZUKLKOJGOTTP-UHFFFAOYSA-N
XLogP3.29
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone?
The IUPAC name of [3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone (CID 24628022) is [3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone.
What is the SMILES notation for [3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone?
The canonical SMILES for [3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone is CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c2nc3ccccc3nc21.
What is the InChIKey of [3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone?
The InChIKey is QHZUKLKOJGOTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-27-15-16-29(23-22(27)25-20-11-4-5-12-21(20)26-23)24(30)18-9-8-10-19(17-18)33(31,32)28-13-6-2-3-7-14-28/h4-5,8-12,17H,2-3,6-7,13-16H2,1H3.
What are the key properties of [3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone?
[3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone has a molecular weight of 465.58 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone is sourced from PubChem (CID 24628022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).