1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-5-(trifluoromethyl)pyridin-2-one

C17H14F3N3O4 — CID 67877479

IUPAC1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-5-(trifluoromethyl)pyridin-2-one
SMILESCC1(C)Oc2cc3nonc3cc2C(n2cc(C(F)(F)F)ccc2=O)C1O
InChIInChI=1S/C17H14F3N3O4/c1-16(2)15(25)14(23-7-8(17(18,19)20)3-4-13(23)24)9-5-10-11(22-27-21-10)6-12(9)26-16/h3-7,14-15,25H,1-2H3
InChIKeyZGQSBYNCGYQAEF-UHFFFAOYSA-N
MW381.31 g/mol
LogP2.52
Rot. Bonds1

About 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-5-(trifluoromethyl)pyridin-2-one

1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-5-(trifluoromethyl)pyridin-2-one (PubChem CID 67877479) has the molecular formula C17H14F3N3O4 and a molecular weight of 381.31 g/mol. Its IUPAC name is 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-5-(trifluoromethyl)pyridin-2-one
PubChem CID67877479
Molecular FormulaC17H14F3N3O4
Molecular Weight381.31 g/mol
Exact Mass381.09
IUPAC Name1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-5-(trifluoromethyl)pyridin-2-one
SMILESCC1(C)Oc2cc3nonc3cc2C(n2cc(C(F)(F)F)ccc2=O)C1O
InChIInChI=1S/C17H14F3N3O4/c1-16(2)15(25)14(23-7-8(17(18,19)20)3-4-13(23)24)9-5-10-11(22-27-21-10)6-12(9)26-16/h3-7,14-15,25H,1-2H3
InChIKeyZGQSBYNCGYQAEF-UHFFFAOYSA-N
XLogP2.52
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-5-(trifluoromethyl)pyridin-2-one (CID 67877479) is 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-5-(trifluoromethyl)pyridin-2-one is CC1(C)Oc2cc3nonc3cc2C(n2cc(C(F)(F)F)ccc2=O)C1O.
What is the InChIKey of 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is ZGQSBYNCGYQAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4/c1-16(2)15(25)14(23-7-8(17(18,19)20)3-4-13(23)24)9-5-10-11(22-27-21-10)6-12(9)26-16/h3-7,14-15,25H,1-2H3.
What are the key properties of 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-5-(trifluoromethyl)pyridin-2-one?
1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 381.31 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-6,6-dimethyl-7,8-dihydropyrano[2,3-f][2,1,3]benzoxadiazol-8-yl)-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 67877479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).