N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide

C26H23Cl2FN4O5 — CID 50995044

About N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide

N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide (PubChem CID 50995044) has the molecular formula C26H23Cl2FN4O5 and a molecular weight of 561.40 g/mol. Its IUPAC name is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide
• PubChem CID: 50995044
• Molecular Formula: C26H23Cl2FN4O5
• Molecular Weight: 561.40 g/mol
• Exact Mass: 560.10
• IUPAC Name: N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide
• SMILES: CCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCCOC)C(=O)Nc2ccccc21
• InChI: InChI=1S/C26H23Cl2FN4O5/c1-3-37-20-11-14(27)10-18(28)21(20)22-16-6-4-5-7-19(16)31-25(35)23(32-22)33-24(34)17-12-15(29)13-30-26(17)38-9-8-36-2/h4-7,10-13,23H,3,8-9H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: GTVHNFCOQPTDQH-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 111.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.40
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide?

The IUPAC name of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide (CID 50995044) is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide.

What is the SMILES notation for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide?

The canonical SMILES for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide is CCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCCOC)C(=O)Nc2ccccc21.

What is the InChIKey of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide?

The InChIKey is GTVHNFCOQPTDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN4O5/c1-3-37-20-11-14(27)10-18(28)21(20)22-16-6-4-5-7-19(16)31-25(35)23(32-22)33-24(34)17-12-15(29)13-30-26(17)38-9-8-36-2/h4-7,10-13,23H,3,8-9H2,1-2H3,(H,31,35)(H,33,34).

What are the key properties of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide?

N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide has a molecular weight of 561.40 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 50995044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).