N-[5-(2,4-dichloro-6-ethoxyphenyl)-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

C27H21Cl2FN6O5 — CID 54755048

IUPACN-[5-(2,4-dichloro-6-ethoxyphenyl)-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
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2nc(C)no2)C(=O)Nc2ccccc21
InChIInChI=1S/C27H21Cl2FN6O5/c1-3-39-20-9-14(28)8-18(29)22(20)23-16-6-4-5-7-19(16)33-26(38)24(34-23)35-25(37)17-10-15(30)11-31-27(17)40-12-21-32-13(2)36-41-21/h4-11,24H,3,12H2,1-2H3,(H,33,38)(H,35,37)
InChIKeyWGKHUNIWBWOFON-UHFFFAOYSA-N
MW599.41 g/mol
LogP4.74
Rot. Bonds8

About N-[5-(2,4-dichloro-6-ethoxyphenyl)-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-ethoxyphenyl)-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 54755048) has the molecular formula C27H21Cl2FN6O5 and a molecular weight of 599.41 g/mol. Its IUPAC name is N-[5-(2,4-dichloro-6-ethoxyphenyl)-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-ethoxyphenyl)-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 CID54755048
Molecular FormulaC27H21Cl2FN6O5
Molecular Weight599.41 g/mol
Exact Mass598.09
IUPAC NameN-[5-(2,4-dichloro-6-ethoxyphenyl)-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
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2nc(C)no2)C(=O)Nc2ccccc21
InChIInChI=1S/C27H21Cl2FN6O5/c1-3-39-20-9-14(28)8-18(29)22(20)23-16-6-4-5-7-19(16)33-26(38)24(34-23)35-25(37)17-10-15(30)11-31-27(17)40-12-21-32-13(2)36-41-21/h4-11,24H,3,12H2,1-2H3,(H,33,38)(H,35,37)
InChIKeyWGKHUNIWBWOFON-UHFFFAOYSA-N
XLogP4.74
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.41
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-(2,4-dichloro-6-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-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 54755048) is N-[5-(2,4-dichloro-6-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-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 CCOc1cc(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-ethoxyphenyl)-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 WGKHUNIWBWOFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2FN6O5/c1-3-39-20-9-14(28)8-18(29)22(20)23-16-6-4-5-7-19(16)33-26(38)24(34-23)35-25(37)17-10-15(30)11-31-27(17)40-12-21-32-13(2)36-41-21/h4-11,24H,3,12H2,1-2H3,(H,33,38)(H,35,37).
What are the key properties of N-[5-(2,4-dichloro-6-ethoxyphenyl)-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-ethoxyphenyl)-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 599.41 g/mol, XLogP of 4.74, 8 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-ethoxyphenyl)-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 54755048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).