4,6-difluoro-3-[5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]benzotriazol-5-ol

C17H16F2N6O2 — CID 163233320

IUPAC4,6-difluoro-3-[5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]benzotriazol-5-ol
SMILESOc1c(F)cc2nnn(-c3ncc(N4CC5(CCOCC5)C4)cn3)c2c1F
InChIInChI=1S/C17H16F2N6O2/c18-11-5-12-14(13(19)15(11)26)25(23-22-12)16-20-6-10(7-21-16)24-8-17(9-24)1-3-27-4-2-17/h5-7,26H,1-4,8-9H2
InChIKeyIGFOQIKMUNKJLP-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.81
Rot. Bonds2

About 4,6-difluoro-3-[5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]benzotriazol-5-ol

4,6-difluoro-3-[5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]benzotriazol-5-ol (PubChem CID 163233320) has the molecular formula C17H16F2N6O2 and a molecular weight of 374.35 g/mol. Its IUPAC name is 4,6-difluoro-3-[5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]benzotriazol-5-ol.

Molecular Properties

Compound Name4,6-difluoro-3-[5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]benzotriazol-5-ol
PubChem CID163233320
Molecular FormulaC17H16F2N6O2
Molecular Weight374.35 g/mol
Exact Mass374.13
IUPAC Name4,6-difluoro-3-[5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]benzotriazol-5-ol
SMILESOc1c(F)cc2nnn(-c3ncc(N4CC5(CCOCC5)C4)cn3)c2c1F
InChIInChI=1S/C17H16F2N6O2/c18-11-5-12-14(13(19)15(11)26)25(23-22-12)16-20-6-10(7-21-16)24-8-17(9-24)1-3-27-4-2-17/h5-7,26H,1-4,8-9H2
InChIKeyIGFOQIKMUNKJLP-UHFFFAOYSA-N
XLogP1.81
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-[5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]benzotriazol-5-ol?
The IUPAC name of 4,6-difluoro-3-[5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]benzotriazol-5-ol (CID 163233320) is 4,6-difluoro-3-[5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]benzotriazol-5-ol.
What is the SMILES notation for 4,6-difluoro-3-[5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]benzotriazol-5-ol?
The canonical SMILES for 4,6-difluoro-3-[5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]benzotriazol-5-ol is Oc1c(F)cc2nnn(-c3ncc(N4CC5(CCOCC5)C4)cn3)c2c1F.
What is the InChIKey of 4,6-difluoro-3-[5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]benzotriazol-5-ol?
The InChIKey is IGFOQIKMUNKJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O2/c18-11-5-12-14(13(19)15(11)26)25(23-22-12)16-20-6-10(7-21-16)24-8-17(9-24)1-3-27-4-2-17/h5-7,26H,1-4,8-9H2.
What are the key properties of 4,6-difluoro-3-[5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]benzotriazol-5-ol?
4,6-difluoro-3-[5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]benzotriazol-5-ol has a molecular weight of 374.35 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-[5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]benzotriazol-5-ol is sourced from PubChem (CID 163233320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).