1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-2-(2-methylphenoxy)ethanone

C21H22N4O2 — CID 9192957

IUPAC1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCCN(C)c2nc3ccccc3nc21
InChIInChI=1S/C21H22N4O2/c1-15-8-3-6-11-18(15)27-14-19(26)25-13-7-12-24(2)20-21(25)23-17-10-5-4-9-16(17)22-20/h3-6,8-11H,7,12-14H2,1-2H3
InChIKeyNCIGWPPDHRXJHG-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.19
Rot. Bonds3

About 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-2-(2-methylphenoxy)ethanone

1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-2-(2-methylphenoxy)ethanone (PubChem CID 9192957) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-2-(2-methylphenoxy)ethanone
PubChem CID9192957
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCCN(C)c2nc3ccccc3nc21
InChIInChI=1S/C21H22N4O2/c1-15-8-3-6-11-18(15)27-14-19(26)25-13-7-12-24(2)20-21(25)23-17-10-5-4-9-16(17)22-20/h3-6,8-11H,7,12-14H2,1-2H3
InChIKeyNCIGWPPDHRXJHG-UHFFFAOYSA-N
XLogP3.19
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-2-(2-methylphenoxy)ethanone with MolForge

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Related Compounds

2-(2-chlorophenoxy)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)ethanone
CID 16623372
1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-2-(2-methyl-5-propan-2-ylphenoxy)ethanone
CID 16623432
1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-2-(2-nitrophenoxy)ethanone
CID 18153257
1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-2-phenoxyethanone
CID 16623303
2-(4-ethylphenoxy)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)ethanone
CID 16623384
1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-4-(4-methylphenoxy)butan-1-one
CID 16609575
(3aR,7aS)-2-[3-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9192972
(2,4-dimethoxyphenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
CID 27674177
1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-(4-nitroimidazol-1-yl)propan-1-one
CID 32558310
2-(2-methylphenoxy)-1-(4-quinoxalin-2-ylpiperazin-1-yl)ethanone
CID 108741413
(3-methoxy-4-methylphenyl)-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone
CID 30372626
1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-phenylpropan-1-one
CID 16623296

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-2-(2-methylphenoxy)ethanone (CID 9192957) is 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CCCN(C)c2nc3ccccc3nc21.
What is the InChIKey of 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-2-(2-methylphenoxy)ethanone?
The InChIKey is NCIGWPPDHRXJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15-8-3-6-11-18(15)27-14-19(26)25-13-7-12-24(2)20-21(25)23-17-10-5-4-9-16(17)22-20/h3-6,8-11H,7,12-14H2,1-2H3.
What are the key properties of 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-2-(2-methylphenoxy)ethanone?
1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-2-(2-methylphenoxy)ethanone has a molecular weight of 362.43 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 9192957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).