2-fluoro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide

C27H20FN3O2 — CID 70558314

IUPAC2-fluoro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)c2c(C)cccc2F)cc1C#Cc1cnc2ccccc2c1
InChIInChI=1S/C27H20FN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33)
InChIKeyVHHWLDOFDNPEHK-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.47
Rot. Bonds2

About 2-fluoro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide

2-fluoro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide (PubChem CID 70558314) has the molecular formula C27H20FN3O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-fluoro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide.

Molecular Properties

Compound Name2-fluoro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide
PubChem CID70558314
Molecular FormulaC27H20FN3O2
Molecular Weight437.47 g/mol
Exact Mass437.15
IUPAC Name2-fluoro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)c2c(C)cccc2F)cc1C#Cc1cnc2ccccc2c1
InChIInChI=1S/C27H20FN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33)
InChIKeyVHHWLDOFDNPEHK-UHFFFAOYSA-N
XLogP4.47
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide?
The IUPAC name of 2-fluoro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide (CID 70558314) is 2-fluoro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide.
What is the SMILES notation for 2-fluoro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide?
The canonical SMILES for 2-fluoro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide is Cc1ccc(C(=O)NNC(=O)c2c(C)cccc2F)cc1C#Cc1cnc2ccccc2c1.
What is the InChIKey of 2-fluoro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide?
The InChIKey is VHHWLDOFDNPEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33).
What are the key properties of 2-fluoro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide?
2-fluoro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide has a molecular weight of 437.47 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide is sourced from PubChem (CID 70558314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).