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

C25H21Cl2FN4O5 — CID 50995041

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

N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide (PubChem CID 50995041) has the molecular formula C25H21Cl2FN4O5 and a molecular weight of 547.37 g/mol. Its IUPAC name is N-[5-(2,4-dichloro-6-methoxyphenyl)-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-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide
• PubChem CID: 50995041
• Molecular Formula: C25H21Cl2FN4O5
• Molecular Weight: 547.37 g/mol
• Exact Mass: 546.09
• IUPAC Name: N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide
• SMILES: COCCOc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2OC)c2ccccc2NC1=O
• InChI: InChI=1S/C25H21Cl2FN4O5/c1-35-7-8-37-25-16(11-14(28)12-29-25)23(33)32-22-24(34)30-18-6-4-3-5-15(18)21(31-22)20-17(27)9-13(26)10-19(20)36-2/h3-6,9-12,22H,7-8H2,1-2H3,(H,30,34)(H,32,33)
• InChIKey: JGZHPLDDMCMLJV-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 111.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.37
LogP ≤ 5	4.11
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-methoxyphenyl)-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-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide (CID 50995041) is N-[5-(2,4-dichloro-6-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide is COCCOc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2OC)c2ccccc2NC1=O.

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

The InChIKey is JGZHPLDDMCMLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN4O5/c1-35-7-8-37-25-16(11-14(28)12-29-25)23(33)32-22-24(34)30-18-6-4-3-5-15(18)21(31-22)20-17(27)9-13(26)10-19(20)36-2/h3-6,9-12,22H,7-8H2,1-2H3,(H,30,34)(H,32,33).

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

N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide has a molecular weight of 547.37 g/mol, XLogP of 4.11, 8 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-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 50995041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).