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

C19H17BrN4O — CID 9192932

IUPAC(3-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
SMILESCN1CCCN(C(=O)c2cccc(Br)c2)c2nc3ccccc3nc21
InChIInChI=1S/C19H17BrN4O/c1-23-10-5-11-24(19(25)13-6-4-7-14(20)12-13)18-17(23)21-15-8-2-3-9-16(15)22-18/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyKNSXGLCXRNAZTE-UHFFFAOYSA-N
MW397.28 g/mol
LogP3.88
Rot. Bonds1

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

(3-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone (PubChem CID 9192932) has the molecular formula C19H17BrN4O and a molecular weight of 397.28 g/mol. Its IUPAC name is (3-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone.

Molecular Properties

Compound Name(3-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
PubChem CID9192932
Molecular FormulaC19H17BrN4O
Molecular Weight397.28 g/mol
Exact Mass396.06
IUPAC Name(3-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
SMILESCN1CCCN(C(=O)c2cccc(Br)c2)c2nc3ccccc3nc21
InChIInChI=1S/C19H17BrN4O/c1-23-10-5-11-24(19(25)13-6-4-7-14(20)12-13)18-17(23)21-15-8-2-3-9-16(15)22-18/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyKNSXGLCXRNAZTE-UHFFFAOYSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone
CID 9192955
(2-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
CID 9192921
2-butyl-5-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxaline-5-carbonyl)isoindole-1,3-dione
CID 27674268
[3-(azepan-1-ylsulfonyl)phenyl]-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone
CID 24628022
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
CID 27674469
(4-ethylphenyl)-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone
CID 16623333
(3-fluoro-4-methylphenyl)-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone
CID 16609632
(2,4-dimethoxyphenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
CID 27674177
(3-methoxy-4-methylphenyl)-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone
CID 30372626
1-[4-[3-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxaline-4-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 16623460
(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-(6-methyl-3-pyridinyl)methanone
CID 18153299
1-[3-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18089869

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The IUPAC name of (3-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone (CID 9192932) is (3-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone.
What is the SMILES notation for (3-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The canonical SMILES for (3-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone is CN1CCCN(C(=O)c2cccc(Br)c2)c2nc3ccccc3nc21.
What is the InChIKey of (3-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The InChIKey is KNSXGLCXRNAZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O/c1-23-10-5-11-24(19(25)13-6-4-7-14(20)12-13)18-17(23)21-15-8-2-3-9-16(15)22-18/h2-4,6-9,12H,5,10-11H2,1H3.
What are the key properties of (3-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
(3-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone has a molecular weight of 397.28 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone is sourced from PubChem (CID 9192932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).