N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide

C24H28Cl2N6O3 — CID 88982836

About N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide

N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide (PubChem CID 88982836) has the molecular formula C24H28Cl2N6O3 and a molecular weight of 519.43 g/mol. Its IUPAC name is N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide
• PubChem CID: 88982836
• Molecular Formula: C24H28Cl2N6O3
• Molecular Weight: 519.43 g/mol
• Exact Mass: 518.16
• IUPAC Name: N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide
• SMILES: CCOc1cc(N2CCC(=O)N(CC(=O)NC3=CC(Cl)C(Cl)C=C3)CC2)ccc1-n1cnc(C)n1
• InChI: InChI=1S/C24H28Cl2N6O3/c1-3-35-22-13-18(5-7-21(22)32-15-27-16(2)29-32)30-9-8-24(34)31(11-10-30)14-23(33)28-17-4-6-19(25)20(26)12-17/h4-7,12-13,15,19-20H,3,8-11,14H2,1-2H3,(H,28,33)
• InChIKey: OGJWQIARJFMYAX-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide?

The IUPAC name of N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide (CID 88982836) is N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide.

What is the SMILES notation for N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide?

The canonical SMILES for N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide is CCOc1cc(N2CCC(=O)N(CC(=O)NC3=CC(Cl)C(Cl)C=C3)CC2)ccc1-n1cnc(C)n1.

What is the InChIKey of N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide?

The InChIKey is OGJWQIARJFMYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N6O3/c1-3-35-22-13-18(5-7-21(22)32-15-27-16(2)29-32)30-9-8-24(34)31(11-10-30)14-23(33)28-17-4-6-19(25)20(26)12-17/h4-7,12-13,15,19-20H,3,8-11,14H2,1-2H3,(H,28,33).

What are the key properties of N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide?

N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide has a molecular weight of 519.43 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-2-[4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-7-oxo-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 88982836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).