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

C27H25Cl2FN4O5 — CID 50995045

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

N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(2-ethoxyethoxy)-5-fluoropyridine-3-carboxamide (PubChem CID 50995045) has the molecular formula C27H25Cl2FN4O5 and a molecular weight of 575.42 g/mol. Its IUPAC name is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(2-ethoxyethoxy)-5-fluoropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(2-ethoxyethoxy)-5-fluoropyridine-3-carboxamide
• PubChem CID: 50995045
• Molecular Formula: C27H25Cl2FN4O5
• Molecular Weight: 575.42 g/mol
• Exact Mass: 574.12
• IUPAC Name: N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(2-ethoxyethoxy)-5-fluoropyridine-3-carboxamide
• SMILES: CCOCCOc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2OCC)c2ccccc2NC1=O
• InChI: InChI=1S/C27H25Cl2FN4O5/c1-3-37-9-10-39-27-18(13-16(30)14-31-27)25(35)34-24-26(36)32-20-8-6-5-7-17(20)23(33-24)22-19(29)11-15(28)12-21(22)38-4-2/h5-8,11-14,24H,3-4,9-10H2,1-2H3,(H,32,36)(H,34,35)
• InChIKey: NYJMHMXYFIYNDN-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 111.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.42
LogP ≤ 5	4.89
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]-2-(2-ethoxyethoxy)-5-fluoropyridine-3-carboxamide?

The IUPAC name of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(2-ethoxyethoxy)-5-fluoropyridine-3-carboxamide (CID 50995045) is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(2-ethoxyethoxy)-5-fluoropyridine-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]-2-(2-ethoxyethoxy)-5-fluoropyridine-3-carboxamide?

The canonical SMILES for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(2-ethoxyethoxy)-5-fluoropyridine-3-carboxamide is CCOCCOc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2OCC)c2ccccc2NC1=O.

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

The InChIKey is NYJMHMXYFIYNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN4O5/c1-3-37-9-10-39-27-18(13-16(30)14-31-27)25(35)34-24-26(36)32-20-8-6-5-7-17(20)23(33-24)22-19(29)11-15(28)12-21(22)38-4-2/h5-8,11-14,24H,3-4,9-10H2,1-2H3,(H,32,36)(H,34,35).

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

N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(2-ethoxyethoxy)-5-fluoropyridine-3-carboxamide has a molecular weight of 575.42 g/mol, XLogP of 4.89, 10 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]-2-(2-ethoxyethoxy)-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 50995045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).