methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate

C21H17Cl2N3O3 — CID 3070988

IUPACmethyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate
SMILESCOC(=O)C1=C2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3N2C(C)C(=O)N1
InChIInChI=1S/C21H17Cl2N3O3/c1-11-20(27)25-19(21(28)29-2)17-10-24-18(13-5-3-4-6-15(13)23)14-9-12(22)7-8-16(14)26(11)17/h3-9,11H,10H2,1-2H3,(H,25,27)
InChIKeyKOITWJUDTGYBKC-UHFFFAOYSA-N
MW430.29 g/mol
LogP3.55
Rot. Bonds2

About methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate

methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate (PubChem CID 3070988) has the molecular formula C21H17Cl2N3O3 and a molecular weight of 430.29 g/mol. Its IUPAC name is methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate
PubChem CID3070988
Molecular FormulaC21H17Cl2N3O3
Molecular Weight430.29 g/mol
Exact Mass429.06
IUPAC Namemethyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate
SMILESCOC(=O)C1=C2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3N2C(C)C(=O)N1
InChIInChI=1S/C21H17Cl2N3O3/c1-11-20(27)25-19(21(28)29-2)17-10-24-18(13-5-3-4-6-15(13)23)14-9-12(22)7-8-16(14)26(11)17/h3-9,11H,10H2,1-2H3,(H,25,27)
InChIKeyKOITWJUDTGYBKC-UHFFFAOYSA-N
XLogP3.55
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate
CID 15079782
7-chloro-5-(2-chlorophenyl)-1-pyrrolidin-3-yl-3H-1,4-benzodiazepin-2-one
CID 13336292
8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate
CID 173450126
ethyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate
CID 15079786
2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 3712160
[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate
CID 70449511
acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 70359440
[8-chloro-6-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-d][2]benzazepin-3-yl] benzoate
CID 13280959
8-chloro-6-(2-chlorophenyl)-1-propyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 12802002
(Z)-[[3,5-bis(methoxycarbonyl)anilino]-sulfanylmethylidene]-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]azanium
CID 142255094
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028881
N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate
CID 134106760

Frequently Asked Questions

What is the IUPAC name of methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate?
The IUPAC name of methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate (CID 3070988) is methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate.
What is the SMILES notation for methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate?
The canonical SMILES for methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate is COC(=O)C1=C2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3N2C(C)C(=O)N1.
What is the InChIKey of methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate?
The InChIKey is KOITWJUDTGYBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O3/c1-11-20(27)25-19(21(28)29-2)17-10-24-18(13-5-3-4-6-15(13)23)14-9-12(22)7-8-16(14)26(11)17/h3-9,11H,10H2,1-2H3,(H,25,27).
What are the key properties of methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate?
methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate has a molecular weight of 430.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate is sourced from PubChem (CID 3070988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).