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

C21H22N4O3 — CID 27674177

IUPAC(2,4-dimethoxyphenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)c(OC)c1
InChIInChI=1S/C21H22N4O3/c1-24-11-6-12-25(20-19(24)22-16-7-4-5-8-17(16)23-20)21(26)15-10-9-14(27-2)13-18(15)28-3/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKeyDBIQKOJZZFAYCR-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.13
Rot. Bonds3

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

(2,4-dimethoxyphenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone (PubChem CID 27674177) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
PubChem CID27674177
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(2,4-dimethoxyphenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)c(OC)c1
InChIInChI=1S/C21H22N4O3/c1-24-11-6-12-25(20-19(24)22-16-7-4-5-8-17(16)23-20)21(26)15-10-9-14(27-2)13-18(15)28-3/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKeyDBIQKOJZZFAYCR-UHFFFAOYSA-N
XLogP3.13
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-fluoro-4-methoxyphenyl)-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone
CID 24628039
(2-bromo-5-methoxyphenyl)-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone
CID 16623443
(3-methoxy-4-methylphenyl)-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone
CID 30372626
(2,4-dimethoxyphenyl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816009
(2,5-dichlorophenyl)-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone
CID 16609536
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 17491736
3-(2-methoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)propan-1-one
CID 16623449
[4-(2-aminobenzoyl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 119944903
(2R)-2-amino-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 119300869
(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
N-(2,4-dimethoxyphenyl)-3-piperidin-1-ylquinoxaline-2-carboxamide
CID 46365183
(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816641

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone (CID 27674177) is (2,4-dimethoxyphenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone is COc1ccc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The InChIKey is DBIQKOJZZFAYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-24-11-6-12-25(20-19(24)22-16-7-4-5-8-17(16)23-20)21(26)15-10-9-14(27-2)13-18(15)28-3/h4-5,7-10,13H,6,11-12H2,1-3H3.
What are the key properties of (2,4-dimethoxyphenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
(2,4-dimethoxyphenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone has a molecular weight of 378.43 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone is sourced from PubChem (CID 27674177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).