N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine

C25H18FN7O — CID 71699876

IUPACN-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine
SMILESC/C(=N\Nc1nc2ccccc2o1)c1ccc2ncc(Cc3cc4cccnc4cc3F)n2n1
InChIInChI=1S/C25H18FN7O/c1-15(30-31-25-29-21-6-2-3-7-23(21)34-25)20-8-9-24-28-14-18(33(24)32-20)12-17-11-16-5-4-10-27-22(16)13-19(17)26/h2-11,13-14H,12H2,1H3,(H,29,31)/b30-15+
InChIKeyHLHJFGYWEPHJFZ-FJEPWZHXSA-N
MW451.47 g/mol
LogP4.98
Rot. Bonds5

About N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine

N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine (PubChem CID 71699876) has the molecular formula C25H18FN7O and a molecular weight of 451.47 g/mol. Its IUPAC name is N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine
PubChem CID71699876
Molecular FormulaC25H18FN7O
Molecular Weight451.47 g/mol
Exact Mass451.16
IUPAC NameN-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine
SMILESC/C(=N\Nc1nc2ccccc2o1)c1ccc2ncc(Cc3cc4cccnc4cc3F)n2n1
InChIInChI=1S/C25H18FN7O/c1-15(30-31-25-29-21-6-2-3-7-23(21)34-25)20-8-9-24-28-14-18(33(24)32-20)12-17-11-16-5-4-10-27-22(16)13-19(17)26/h2-11,13-14H,12H2,1H3,(H,29,31)/b30-15+
InChIKeyHLHJFGYWEPHJFZ-FJEPWZHXSA-N
XLogP4.98
TPSA93.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine (CID 71699876) is N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine is C/C(=N\Nc1nc2ccccc2o1)c1ccc2ncc(Cc3cc4cccnc4cc3F)n2n1.
What is the InChIKey of N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine?
The InChIKey is HLHJFGYWEPHJFZ-FJEPWZHXSA-N. The full InChI is InChI=1S/C25H18FN7O/c1-15(30-31-25-29-21-6-2-3-7-23(21)34-25)20-8-9-24-28-14-18(33(24)32-20)12-17-11-16-5-4-10-27-22(16)13-19(17)26/h2-11,13-14H,12H2,1H3,(H,29,31)/b30-15+.
What are the key properties of N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine?
N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine has a molecular weight of 451.47 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 71699876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).