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

C26H22Cl3FN4O4 — CID 50997368

IUPAC2-(3-ethoxypropoxy)-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
SMILESCCOCCCOc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O
InChIInChI=1S/C26H22Cl3FN4O4/c1-2-37-8-5-9-38-26-17(12-15(30)13-31-26)24(35)34-23-25(36)32-20-7-4-3-6-16(20)22(33-23)21-18(28)10-14(27)11-19(21)29/h3-4,6-7,10-13,23H,2,5,8-9H2,1H3,(H,32,36)(H,34,35)
InChIKeyWFLKPWAFXUUNCR-UHFFFAOYSA-N
MW579.84 g/mol
LogP5.53
Rot. Bonds9

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

2-(3-ethoxypropoxy)-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide (PubChem CID 50997368) has the molecular formula C26H22Cl3FN4O4 and a molecular weight of 579.84 g/mol. Its IUPAC name is 2-(3-ethoxypropoxy)-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3-ethoxypropoxy)-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
PubChem CID50997368
Molecular FormulaC26H22Cl3FN4O4
Molecular Weight579.84 g/mol
Exact Mass578.07
IUPAC Name2-(3-ethoxypropoxy)-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
SMILESCCOCCCOc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O
InChIInChI=1S/C26H22Cl3FN4O4/c1-2-37-8-5-9-38-26-17(12-15(30)13-31-26)24(35)34-23-25(36)32-20-7-4-3-6-16(20)22(33-23)21-18(28)10-14(27)11-19(21)29/h3-4,6-7,10-13,23H,2,5,8-9H2,1H3,(H,32,36)(H,34,35)
InChIKeyWFLKPWAFXUUNCR-UHFFFAOYSA-N
XLogP5.53
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.84
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropoxy)-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(3-ethoxypropoxy)-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide (CID 50997368) is 2-(3-ethoxypropoxy)-5-fluoro-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 2-(3-ethoxypropoxy)-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(3-ethoxypropoxy)-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide is CCOCCCOc1ncc(F)cc1C(=O)NC1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O.
What is the InChIKey of 2-(3-ethoxypropoxy)-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide?
The InChIKey is WFLKPWAFXUUNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3FN4O4/c1-2-37-8-5-9-38-26-17(12-15(30)13-31-26)24(35)34-23-25(36)32-20-7-4-3-6-16(20)22(33-23)21-18(28)10-14(27)11-19(21)29/h3-4,6-7,10-13,23H,2,5,8-9H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 2-(3-ethoxypropoxy)-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide?
2-(3-ethoxypropoxy)-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide has a molecular weight of 579.84 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropoxy)-5-fluoro-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 50997368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).