methyl 2-[[4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]methylamino]acetate

C25H23FN6O2 — CID 123930677

IUPACmethyl 2-[[4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]methylamino]acetate
SMILES[H]/N=N/c1ccc(-c2ccc(CNCC(=O)OC)c(F)c2)nc1NCc1ccc2ncccc2c1
InChIInChI=1S/C25H23FN6O2/c1-34-24(33)15-28-14-19-6-5-18(12-20(19)26)22-8-9-23(32-27)25(31-22)30-13-16-4-7-21-17(11-16)3-2-10-29-21/h2-12,27-28H,13-15H2,1H3,(H,30,31)/b32-27+
InChIKeyWRSPLSITQYXGCU-QVAGMWBUSA-N
MW458.50 g/mol
LogP4.97
Rot. Bonds9

About methyl 2-[[4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]methylamino]acetate

methyl 2-[[4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]methylamino]acetate (PubChem CID 123930677) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is methyl 2-[[4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]methylamino]acetate
PubChem CID123930677
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Namemethyl 2-[[4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]methylamino]acetate
SMILES[H]/N=N/c1ccc(-c2ccc(CNCC(=O)OC)c(F)c2)nc1NCc1ccc2ncccc2c1
InChIInChI=1S/C25H23FN6O2/c1-34-24(33)15-28-14-19-6-5-18(12-20(19)26)22-8-9-23(32-27)25(31-22)30-13-16-4-7-21-17(11-16)3-2-10-29-21/h2-12,27-28H,13-15H2,1H3,(H,30,31)/b32-27+
InChIKeyWRSPLSITQYXGCU-QVAGMWBUSA-N
XLogP4.97
TPSA112.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]methylamino]acetate?
The IUPAC name of methyl 2-[[4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]methylamino]acetate (CID 123930677) is methyl 2-[[4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]methylamino]acetate.
What is the SMILES notation for methyl 2-[[4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]methylamino]acetate?
The canonical SMILES for methyl 2-[[4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]methylamino]acetate is [H]/N=N/c1ccc(-c2ccc(CNCC(=O)OC)c(F)c2)nc1NCc1ccc2ncccc2c1.
What is the InChIKey of methyl 2-[[4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]methylamino]acetate?
The InChIKey is WRSPLSITQYXGCU-QVAGMWBUSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-34-24(33)15-28-14-19-6-5-18(12-20(19)26)22-8-9-23(32-27)25(31-22)30-13-16-4-7-21-17(11-16)3-2-10-29-21/h2-12,27-28H,13-15H2,1H3,(H,30,31)/b32-27+.
What are the key properties of methyl 2-[[4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]methylamino]acetate?
methyl 2-[[4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]methylamino]acetate has a molecular weight of 458.50 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]methylamino]acetate is sourced from PubChem (CID 123930677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).