6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one

C20H22FN3O4 — CID 100633675

IUPAC6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
SMILESCC[C@H]1CN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C[C@]2(CCOC2)O1
InChIInChI=1S/C20H22FN3O4/c1-2-16-11-23(12-20(28-16)9-10-27-13-20)19(26)17-7-8-18(25)24(22-17)15-5-3-14(21)4-6-15/h3-8,16H,2,9-13H2,1H3/t16-,20-/m0/s1
InChIKeySQAPBILJNRBCLH-JXFKEZNVSA-N
MW387.41 g/mol
LogP1.78
Rot. Bonds3

About 6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one

6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one (PubChem CID 100633675) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is 6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
PubChem CID100633675
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
SMILESCC[C@H]1CN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C[C@]2(CCOC2)O1
InChIInChI=1S/C20H22FN3O4/c1-2-16-11-23(12-20(28-16)9-10-27-13-20)19(26)17-7-8-18(25)24(22-17)15-5-3-14(21)4-6-15/h3-8,16H,2,9-13H2,1H3/t16-,20-/m0/s1
InChIKeySQAPBILJNRBCLH-JXFKEZNVSA-N
XLogP1.78
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one?
The IUPAC name of 6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one (CID 100633675) is 6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one is CC[C@H]1CN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C[C@]2(CCOC2)O1.
What is the InChIKey of 6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one?
The InChIKey is SQAPBILJNRBCLH-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-2-16-11-23(12-20(28-16)9-10-27-13-20)19(26)17-7-8-18(25)24(22-17)15-5-3-14(21)4-6-15/h3-8,16H,2,9-13H2,1H3/t16-,20-/m0/s1.
What are the key properties of 6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one?
6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 387.41 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 100633675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).