2,6-dichloro-N-[(2Z)-2-(6,7-dimethyl-3-oxoquinoxalin-2-ylidene)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C28H21Cl2FN6O2 — CID 138403921

About 2,6-dichloro-N-[(2Z)-2-(6,7-dimethyl-3-oxoquinoxalin-2-ylidene)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,6-dichloro-N-[(2Z)-2-(6,7-dimethyl-3-oxoquinoxalin-2-ylidene)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 138403921) has the molecular formula C28H21Cl2FN6O2 and a molecular weight of 563.42 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2Z)-2-(6,7-dimethyl-3-oxoquinoxalin-2-ylidene)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[(2Z)-2-(6,7-dimethyl-3-oxoquinoxalin-2-ylidene)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• PubChem CID: 138403921
• Molecular Formula: C28H21Cl2FN6O2
• Molecular Weight: 563.42 g/mol
• Exact Mass: 562.11
• IUPAC Name: 2,6-dichloro-N-[(2Z)-2-(6,7-dimethyl-3-oxoquinoxalin-2-ylidene)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• SMILES: Cc1ncn(-c2cc(Cl)c(C(=O)NC/C(=C3\N=c4cc(C)c(C)cc4=NC3=O)c3cccc(F)c3)c(Cl)c2)n1
• InChI: InChI=1S/C28H21Cl2FN6O2/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/h4-11,13H,12H2,1-3H3,(H,32,38)/b26-20+
• InChIKey: JTNRPLYMWDZTSZ-LHLOQNFPSA-N
• XLogP: 4.26
• TPSA: 101.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.42
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2Z)-2-(6,7-dimethyl-3-oxoquinoxalin-2-ylidene)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The IUPAC name of 2,6-dichloro-N-[(2Z)-2-(6,7-dimethyl-3-oxoquinoxalin-2-ylidene)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 138403921) is 2,6-dichloro-N-[(2Z)-2-(6,7-dimethyl-3-oxoquinoxalin-2-ylidene)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

What is the SMILES notation for 2,6-dichloro-N-[(2Z)-2-(6,7-dimethyl-3-oxoquinoxalin-2-ylidene)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The canonical SMILES for 2,6-dichloro-N-[(2Z)-2-(6,7-dimethyl-3-oxoquinoxalin-2-ylidene)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1ncn(-c2cc(Cl)c(C(=O)NC/C(=C3\N=c4cc(C)c(C)cc4=NC3=O)c3cccc(F)c3)c(Cl)c2)n1.

What is the InChIKey of 2,6-dichloro-N-[(2Z)-2-(6,7-dimethyl-3-oxoquinoxalin-2-ylidene)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The InChIKey is JTNRPLYMWDZTSZ-LHLOQNFPSA-N. The full InChI is InChI=1S/C28H21Cl2FN6O2/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/h4-11,13H,12H2,1-3H3,(H,32,38)/b26-20+.

What are the key properties of 2,6-dichloro-N-[(2Z)-2-(6,7-dimethyl-3-oxoquinoxalin-2-ylidene)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

2,6-dichloro-N-[(2Z)-2-(6,7-dimethyl-3-oxoquinoxalin-2-ylidene)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 563.42 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[(2Z)-2-(6,7-dimethyl-3-oxoquinoxalin-2-ylidene)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 138403921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).