10-amino-8,8-dimethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one

C18H21F3N4O4 — CID 166945894

IUPAC10-amino-8,8-dimethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
SMILESCC1(C)CC2(C=C(N)C1=O)CN(C(=O)c1ccc(OCC(F)(F)F)nn1)CCO2
InChIInChI=1S/C18H21F3N4O4/c1-16(2)8-17(7-11(22)14(16)26)9-25(5-6-29-17)15(27)12-3-4-13(24-23-12)28-10-18(19,20)21/h3-4,7H,5-6,8-10,22H2,1-2H3
InChIKeyJKYSEBSJKKQPDC-UHFFFAOYSA-N
MW414.38 g/mol
LogP1.47
Rot. Bonds3

About 10-amino-8,8-dimethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one

10-amino-8,8-dimethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one (PubChem CID 166945894) has the molecular formula C18H21F3N4O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is 10-amino-8,8-dimethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one.

Molecular Properties

Compound Name10-amino-8,8-dimethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
PubChem CID166945894
Molecular FormulaC18H21F3N4O4
Molecular Weight414.38 g/mol
Exact Mass414.15
IUPAC Name10-amino-8,8-dimethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
SMILESCC1(C)CC2(C=C(N)C1=O)CN(C(=O)c1ccc(OCC(F)(F)F)nn1)CCO2
InChIInChI=1S/C18H21F3N4O4/c1-16(2)8-17(7-11(22)14(16)26)9-25(5-6-29-17)15(27)12-3-4-13(24-23-12)28-10-18(19,20)21/h3-4,7H,5-6,8-10,22H2,1-2H3
InChIKeyJKYSEBSJKKQPDC-UHFFFAOYSA-N
XLogP1.47
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-amino-8,8-dimethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The IUPAC name of 10-amino-8,8-dimethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one (CID 166945894) is 10-amino-8,8-dimethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one.
What is the SMILES notation for 10-amino-8,8-dimethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The canonical SMILES for 10-amino-8,8-dimethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one is CC1(C)CC2(C=C(N)C1=O)CN(C(=O)c1ccc(OCC(F)(F)F)nn1)CCO2.
What is the InChIKey of 10-amino-8,8-dimethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The InChIKey is JKYSEBSJKKQPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O4/c1-16(2)8-17(7-11(22)14(16)26)9-25(5-6-29-17)15(27)12-3-4-13(24-23-12)28-10-18(19,20)21/h3-4,7H,5-6,8-10,22H2,1-2H3.
What are the key properties of 10-amino-8,8-dimethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
10-amino-8,8-dimethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one has a molecular weight of 414.38 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-8,8-dimethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one is sourced from PubChem (CID 166945894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).