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

C25H20Cl3FN4O4 — CID 50997195

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

5-fluoro-2-(3-methoxypropoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide (PubChem CID 50997195) has the molecular formula C25H20Cl3FN4O4 and a molecular weight of 565.82 g/mol. Its IUPAC name is 5-fluoro-2-(3-methoxypropoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-2-(3-methoxypropoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
• PubChem CID: 50997195
• Molecular Formula: C25H20Cl3FN4O4
• Molecular Weight: 565.82 g/mol
• Exact Mass: 564.05
• IUPAC Name: 5-fluoro-2-(3-methoxypropoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
• SMILES: COCCCOc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O
• InChI: InChI=1S/C25H20Cl3FN4O4/c1-36-7-4-8-37-25-16(11-14(29)12-30-25)23(34)33-22-24(35)31-19-6-3-2-5-15(19)21(32-22)20-17(27)9-13(26)10-18(20)28/h2-3,5-6,9-12,22H,4,7-8H2,1H3,(H,31,35)(H,33,34)
• InChIKey: QVQCKHCPQVJQAO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 101.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.82
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-2-(3-methoxypropoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide (CID 50997195) is 5-fluoro-2-(3-methoxypropoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-fluoro-2-(3-methoxypropoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide is COCCCOc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O.

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

The InChIKey is QVQCKHCPQVJQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3FN4O4/c1-36-7-4-8-37-25-16(11-14(29)12-30-25)23(34)33-22-24(35)31-19-6-3-2-5-15(19)21(32-22)20-17(27)9-13(26)10-18(20)28/h2-3,5-6,9-12,22H,4,7-8H2,1H3,(H,31,35)(H,33,34).

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

5-fluoro-2-(3-methoxypropoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide has a molecular weight of 565.82 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-(3-methoxypropoxy)-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 50997195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).