2,6-dichloro-N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C28H23Cl2FN6O2 — CID 121407233

IUPAC2,6-dichloro-N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NCC(c3cccc(F)c3)c3nc4cc(C)c(C)cc4[nH]c3=O)c(Cl)c2)n1
InChIInChI=1S/C28H23Cl2FN6O2/c1-14-7-23-24(8-15(14)2)35-28(39)26(34-23)20(17-5-4-6-18(31)9-17)12-32-27(38)25-21(29)10-19(11-22(25)30)37-13-33-16(3)36-37/h4-11,13,20H,12H2,1-3H3,(H,32,38)(H,35,39)
InChIKeyVBDHTOGRHKFOCO-UHFFFAOYSA-N
MW565.44 g/mol
LogP5.44
Rot. Bonds6

About 2,6-dichloro-N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,6-dichloro-N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 121407233) has the molecular formula C28H23Cl2FN6O2 and a molecular weight of 565.44 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID121407233
Molecular FormulaC28H23Cl2FN6O2
Molecular Weight565.44 g/mol
Exact Mass564.12
IUPAC Name2,6-dichloro-N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NCC(c3cccc(F)c3)c3nc4cc(C)c(C)cc4[nH]c3=O)c(Cl)c2)n1
InChIInChI=1S/C28H23Cl2FN6O2/c1-14-7-23-24(8-15(14)2)35-28(39)26(34-23)20(17-5-4-6-18(31)9-17)12-32-27(38)25-21(29)10-19(11-22(25)30)37-13-33-16(3)36-37/h4-11,13,20H,12H2,1-3H3,(H,32,38)(H,35,39)
InChIKeyVBDHTOGRHKFOCO-UHFFFAOYSA-N
XLogP5.44
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.44
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-Dichloro-N-[(2r)-2-(5,6-Dimethyl-1h-Benzimidazol-2-Yl)-2-Phenylethyl]-4-(4h-1,2,4-Triazol-4-Yl)benzamide
CID 91799239
2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 137028369
2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399185
2,6-dichloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399237
2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-1H-quinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399249
2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399281
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide
CID 121399308
2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121407232
2,6-dichloro-N-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121407246
2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122192990
2,6-dichloro-N-[(2R)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 122192988
2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-[3-(hydroxymethyl)-1,2,4-triazol-1-yl]benzamide
CID 127032674

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2,6-dichloro-N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 121407233) is 2,6-dichloro-N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2,6-dichloro-N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2,6-dichloro-N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1ncn(-c2cc(Cl)c(C(=O)NCC(c3cccc(F)c3)c3nc4cc(C)c(C)cc4[nH]c3=O)c(Cl)c2)n1.
What is the InChIKey of 2,6-dichloro-N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The InChIKey is VBDHTOGRHKFOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2FN6O2/c1-14-7-23-24(8-15(14)2)35-28(39)26(34-23)20(17-5-4-6-18(31)9-17)12-32-27(38)25-21(29)10-19(11-22(25)30)37-13-33-16(3)36-37/h4-11,13,20H,12H2,1-3H3,(H,32,38)(H,35,39).
What are the key properties of 2,6-dichloro-N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
2,6-dichloro-N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 565.44 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 121407233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).