N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide

C21H22ClFN4O3 — CID 40891158

IUPACN-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)NC[C@@H](c3c(F)cccc3Cl)N(C)C)ccc21
InChIInChI=1S/C21H22ClFN4O3/c1-4-27-16-9-8-12(10-15(16)25-20(29)21(27)30)19(28)24-11-17(26(2)3)18-13(22)6-5-7-14(18)23/h5-10,17H,4,11H2,1-3H3,(H,24,28)(H,25,29)/t17-/m0/s1
InChIKeyBTPLMGXJZZYTJY-KRWDZBQOSA-N
MW432.88 g/mol
LogP2.53
Rot. Bonds6

About N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide

N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (PubChem CID 40891158) has the molecular formula C21H22ClFN4O3 and a molecular weight of 432.88 g/mol. Its IUPAC name is N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
PubChem CID40891158
Molecular FormulaC21H22ClFN4O3
Molecular Weight432.88 g/mol
Exact Mass432.14
IUPAC NameN-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)NC[C@@H](c3c(F)cccc3Cl)N(C)C)ccc21
InChIInChI=1S/C21H22ClFN4O3/c1-4-27-16-9-8-12(10-15(16)25-20(29)21(27)30)19(28)24-11-17(26(2)3)18-13(22)6-5-7-14(18)23/h5-10,17H,4,11H2,1-3H3,(H,24,28)(H,25,29)/t17-/m0/s1
InChIKeyBTPLMGXJZZYTJY-KRWDZBQOSA-N
XLogP2.53
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 112764496
N-(3-chloro-4-fluorophenyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 26365670
1-ethyl-N-[(2R)-2-(ethylamino)propyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 120653143
N-(3-chloro-2-methylphenyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 26584443
1-ethyl-2,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-quinoxaline-6-carboxamide
CID 27742876
1-ethyl-N-(3-methoxypropyl)-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 35513573
N-[1-(4-chlorophenyl)propyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 17441845
N-[(2S)-butan-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 2557057
N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-4-(ethylsulfamoyl)benzamide
CID 25478911
1-ethyl-N-[(3-methylphenyl)methyl]-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 33279242
2-[(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-methylamino]acetic acid
CID 119346233
N'-(3-chlorophenyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbohydrazide
CID 43009142

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The IUPAC name of N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (CID 40891158) is N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The canonical SMILES for N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC[C@@H](c3c(F)cccc3Cl)N(C)C)ccc21.
What is the InChIKey of N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The InChIKey is BTPLMGXJZZYTJY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClFN4O3/c1-4-27-16-9-8-12(10-15(16)25-20(29)21(27)30)19(28)24-11-17(26(2)3)18-13(22)6-5-7-14(18)23/h5-10,17H,4,11H2,1-3H3,(H,24,28)(H,25,29)/t17-/m0/s1.
What are the key properties of N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide has a molecular weight of 432.88 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is sourced from PubChem (CID 40891158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).