(NE)-N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine

C22H17F2N7O2 — CID 135981228

IUPAC(NE)-N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc2nnc(Cc3c(F)cc4ncc(-c5c(C)noc5C)cc4c3F)n2n1
InChIInChI=1S/C22H17F2N7O2/c1-10(29-32)17-4-5-19-26-27-20(31(19)28-17)7-14-16(23)8-18-15(22(14)24)6-13(9-25-18)21-11(2)30-33-12(21)3/h4-6,8-9,32H,7H2,1-3H3/b29-10+
InChIKeyRYXSEOGGYQGZMF-VYVUJPJFSA-N
MW449.42 g/mol
LogP4.01
Rot. Bonds4

About (NE)-N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine

(NE)-N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine (PubChem CID 135981228) has the molecular formula C22H17F2N7O2 and a molecular weight of 449.42 g/mol. Its IUPAC name is (NE)-N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine
PubChem CID135981228
Molecular FormulaC22H17F2N7O2
Molecular Weight449.42 g/mol
Exact Mass449.14
IUPAC Name(NE)-N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc2nnc(Cc3c(F)cc4ncc(-c5c(C)noc5C)cc4c3F)n2n1
InChIInChI=1S/C22H17F2N7O2/c1-10(29-32)17-4-5-19-26-27-20(31(19)28-17)7-14-16(23)8-18-15(22(14)24)6-13(9-25-18)21-11(2)30-33-12(21)3/h4-6,8-9,32H,7H2,1-3H3/b29-10+
InChIKeyRYXSEOGGYQGZMF-VYVUJPJFSA-N
XLogP4.01
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (NE)-N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine (CID 135981228) is (NE)-N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine is C/C(=N\O)c1ccc2nnc(Cc3c(F)cc4ncc(-c5c(C)noc5C)cc4c3F)n2n1.
What is the InChIKey of (NE)-N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine?
The InChIKey is RYXSEOGGYQGZMF-VYVUJPJFSA-N. The full InChI is InChI=1S/C22H17F2N7O2/c1-10(29-32)17-4-5-19-26-27-20(31(19)28-17)7-14-16(23)8-18-15(22(14)24)6-13(9-25-18)21-11(2)30-33-12(21)3/h4-6,8-9,32H,7H2,1-3H3/b29-10+.
What are the key properties of (NE)-N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine?
(NE)-N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine has a molecular weight of 449.42 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5,7-difluoroquinolin-6-yl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 135981228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).