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

C25H16Cl3FN6O4 — CID 54755046

IUPAC5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
SMILESCc1noc(COc2ncc(F)cc2C(=O)NC2N=C(c3c(Cl)cc(Cl)cc3Cl)c3ccccc3NC2=O)n1
InChIInChI=1S/C25H16Cl3FN6O4/c1-11-31-19(39-35-11)10-38-25-15(8-13(29)9-30-25)23(36)34-22-24(37)32-18-5-3-2-4-14(18)21(33-22)20-16(27)6-12(26)7-17(20)28/h2-9,22H,10H2,1H3,(H,32,37)(H,34,36)
InChIKeyKMWJLLJMTNBOKH-UHFFFAOYSA-N
MW589.80 g/mol
LogP5.00
Rot. Bonds6

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

5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide (PubChem CID 54755046) has the molecular formula C25H16Cl3FN6O4 and a molecular weight of 589.80 g/mol. Its IUPAC name is 5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
PubChem CID54755046
Molecular FormulaC25H16Cl3FN6O4
Molecular Weight589.80 g/mol
Exact Mass588.03
IUPAC Name5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide
SMILESCc1noc(COc2ncc(F)cc2C(=O)NC2N=C(c3c(Cl)cc(Cl)cc3Cl)c3ccccc3NC2=O)n1
InChIInChI=1S/C25H16Cl3FN6O4/c1-11-31-19(39-35-11)10-38-25-15(8-13(29)9-30-25)23(36)34-22-24(37)32-18-5-3-2-4-14(18)21(33-22)20-16(27)6-12(26)7-17(20)28/h2-9,22H,10H2,1H3,(H,32,37)(H,34,36)
InChIKeyKMWJLLJMTNBOKH-UHFFFAOYSA-N
XLogP5.00
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.80
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-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-methyl-1,2,4-oxadiazol-5-yl)methoxy]-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide (CID 54755046) is 5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-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-methyl-1,2,4-oxadiazol-5-yl)methoxy]-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-methyl-1,2,4-oxadiazol-5-yl)methoxy]-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide is Cc1noc(COc2ncc(F)cc2C(=O)NC2N=C(c3c(Cl)cc(Cl)cc3Cl)c3ccccc3NC2=O)n1.
What is the InChIKey of 5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide?
The InChIKey is KMWJLLJMTNBOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3FN6O4/c1-11-31-19(39-35-11)10-38-25-15(8-13(29)9-30-25)23(36)34-22-24(37)32-18-5-3-2-4-14(18)21(33-22)20-16(27)6-12(26)7-17(20)28/h2-9,22H,10H2,1H3,(H,32,37)(H,34,36).
What are the key properties of 5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide?
5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide has a molecular weight of 589.80 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-N-[2-oxo-5-(2,4,6-trichlorophenyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 54755046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).