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

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

2-(2-ethoxyethoxy)-5-fluoro-N-[(3R)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide (PubChem CID 50995419) has the molecular formula C25H20Cl3FN4O4 and a molecular weight of 565.82 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-5-fluoro-N-[(3R)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name	2-(2-ethoxyethoxy)-5-fluoro-N-[(3R)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
PubChem CID	50995419
Molecular Formula	C25H20Cl3FN4O4
Molecular Weight	565.82 g/mol
Exact Mass	564.05
IUPAC Name	2-(2-ethoxyethoxy)-5-fluoro-N-[(3R)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
SMILES	CCOCCOc1ncc(F)cc1C(=O)N[C@@H]1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O
InChI	InChI=1S/C25H20Cl3FN4O4/c1-2-36-7-8-37-25-16(11-14(29)12-30-25)23(34)33-22-24(35)31-19-6-4-3-5-15(19)21(32-22)20-17(27)9-13(26)10-18(20)28/h3-6,9-12,22H,2,7-8H2,1H3,(H,31,35)(H,33,34)/t22-/m0/s1
InChIKey	BRFAILGDRGBIMQ-QFIPXVFZSA-N
XLogP	5.14
TPSA	101.91 Å²
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-(2-ethoxyethoxy)-5-fluoro-N-[(3R)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide (CID 50995419) is 2-(2-ethoxyethoxy)-5-fluoro-N-[(3R)-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-(2-ethoxyethoxy)-5-fluoro-N-[(3R)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-(2-ethoxyethoxy)-5-fluoro-N-[(3R)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide is CCOCCOc1ncc(F)cc1C(=O)N[C@@H]1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2NC1=O.

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

The InChIKey is BRFAILGDRGBIMQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20Cl3FN4O4/c1-2-36-7-8-37-25-16(11-14(29)12-30-25)23(34)33-22-24(35)31-19-6-4-3-5-15(19)21(32-22)20-17(27)9-13(26)10-18(20)28/h3-6,9-12,22H,2,7-8H2,1H3,(H,31,35)(H,33,34)/t22-/m0/s1.

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

2-(2-ethoxyethoxy)-5-fluoro-N-[(3R)-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 2-(2-ethoxyethoxy)-5-fluoro-N-[(3R)-2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 50995419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).