6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one

C18H18FN3O4 — CID 110332248

IUPAC6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one
SMILESO=C(c1cc(-c2ccc(F)cc2)nc(=O)[nH]1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H18FN3O4/c19-13-3-1-12(2-4-13)14-11-15(21-17(24)20-14)16(23)22-7-5-18(6-8-22)25-9-10-26-18/h1-4,11H,5-10H2,(H,20,21,24)
InChIKeyHCBBSXAJMOPWJJ-UHFFFAOYSA-N
MW359.36 g/mol
LogP1.56
Rot. Bonds2

About 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one

6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one (PubChem CID 110332248) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one
PubChem CID110332248
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one
SMILESO=C(c1cc(-c2ccc(F)cc2)nc(=O)[nH]1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H18FN3O4/c19-13-3-1-12(2-4-13)14-11-15(21-17(24)20-14)16(23)22-7-5-18(6-8-22)25-9-10-26-18/h1-4,11H,5-10H2,(H,20,21,24)
InChIKeyHCBBSXAJMOPWJJ-UHFFFAOYSA-N
XLogP1.56
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one?
The IUPAC name of 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one (CID 110332248) is 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one?
The canonical SMILES for 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one is O=C(c1cc(-c2ccc(F)cc2)nc(=O)[nH]1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one?
The InChIKey is HCBBSXAJMOPWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c19-13-3-1-12(2-4-13)14-11-15(21-17(24)20-14)16(23)22-7-5-18(6-8-22)25-9-10-26-18/h1-4,11H,5-10H2,(H,20,21,24).
What are the key properties of 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one?
6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one has a molecular weight of 359.36 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 110332248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).