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

C26H19Cl2FN6O5 — CID 54755047

IUPACN-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-3-carboxamide
SMILESCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2nc(C)no2)C(=O)Nc2ccccc21
InChIInChI=1S/C26H19Cl2FN6O5/c1-12-31-20(40-35-12)11-39-26-16(9-14(29)10-30-26)24(36)34-23-25(37)32-18-6-4-3-5-15(18)22(33-23)21-17(28)7-13(27)8-19(21)38-2/h3-10,23H,11H2,1-2H3,(H,32,37)(H,34,36)
InChIKeyKYFBOMSHZCEDGF-UHFFFAOYSA-N
MW585.38 g/mol
LogP4.35
Rot. Bonds7

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

N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-3-carboxamide (PubChem CID 54755047) has the molecular formula C26H19Cl2FN6O5 and a molecular weight of 585.38 g/mol. Its IUPAC name is N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-3-carboxamide
PubChem CID54755047
Molecular FormulaC26H19Cl2FN6O5
Molecular Weight585.38 g/mol
Exact Mass584.08
IUPAC NameN-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-3-carboxamide
SMILESCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2nc(C)no2)C(=O)Nc2ccccc21
InChIInChI=1S/C26H19Cl2FN6O5/c1-12-31-20(40-35-12)11-39-26-16(9-14(29)10-30-26)24(36)34-23-25(37)32-18-6-4-3-5-15(18)22(33-23)21-17(28)7-13(27)8-19(21)38-2/h3-10,23H,11H2,1-2H3,(H,32,37)(H,34,36)
InChIKeyKYFBOMSHZCEDGF-UHFFFAOYSA-N
XLogP4.35
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.38
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-3-carboxamide?
The IUPAC name of N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-3-carboxamide (CID 54755047) is N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-3-carboxamide?
The canonical SMILES for N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-3-carboxamide is COc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2nc(C)no2)C(=O)Nc2ccccc21.
What is the InChIKey of N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-3-carboxamide?
The InChIKey is KYFBOMSHZCEDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2FN6O5/c1-12-31-20(40-35-12)11-39-26-16(9-14(29)10-30-26)24(36)34-23-25(37)32-18-6-4-3-5-15(18)22(33-23)21-17(28)7-13(27)8-19(21)38-2/h3-10,23H,11H2,1-2H3,(H,32,37)(H,34,36).
What are the key properties of N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-3-carboxamide?
N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-3-carboxamide has a molecular weight of 585.38 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dichloro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyridine-3-carboxamide is sourced from PubChem (CID 54755047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).