N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide

C22H25FN4O4 — CID 162643829

IUPACN-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide
SMILESCOc1cccc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3c2)c1F
InChIInChI=1S/C22H25FN4O4/c1-31-18-8-6-7-15(21(18)23)14-11-12-16-17(13-14)25-26-22(16)24-19(28)9-4-2-3-5-10-20(29)27-30/h6-8,11-13,30H,2-5,9-10H2,1H3,(H,27,29)(H2,24,25,26,28)
InChIKeyNVFWVYMGEIBQMR-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.16
Rot. Bonds10

About N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide

N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide (PubChem CID 162643829) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide
PubChem CID162643829
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC NameN-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide
SMILESCOc1cccc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3c2)c1F
InChIInChI=1S/C22H25FN4O4/c1-31-18-8-6-7-15(21(18)23)14-11-12-16-17(13-14)25-26-22(16)24-19(28)9-4-2-3-5-10-20(29)27-30/h6-8,11-13,30H,2-5,9-10H2,1H3,(H,27,29)(H2,24,25,26,28)
InChIKeyNVFWVYMGEIBQMR-UHFFFAOYSA-N
XLogP4.16
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide (CID 162643829) is N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide is COc1cccc(-c2ccc3c(NC(=O)CCCCCCC(=O)NO)n[nH]c3c2)c1F.
What is the InChIKey of N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide?
The InChIKey is NVFWVYMGEIBQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-31-18-8-6-7-15(21(18)23)14-11-12-16-17(13-14)25-26-22(16)24-19(28)9-4-2-3-5-10-20(29)27-30/h6-8,11-13,30H,2-5,9-10H2,1H3,(H,27,29)(H2,24,25,26,28).
What are the key properties of N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide?
N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide has a molecular weight of 428.46 g/mol, XLogP of 4.16, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 162643829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).