(6,6-difluoro-1,4-oxazepan-4-yl)-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

C11H15F2N5O2 — CID 138035497

IUPAC(6,6-difluoro-1,4-oxazepan-4-yl)-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1nc2n(n1)CCCN2)N1CCOCC(F)(F)C1
InChIInChI=1S/C11H15F2N5O2/c12-11(13)6-17(4-5-20-7-11)9(19)8-15-10-14-2-1-3-18(10)16-8/h1-7H2,(H,14,15,16)
InChIKeyHNSAGDVTSNWFFA-UHFFFAOYSA-N
MW287.27 g/mol
LogP0.20
Rot. Bonds1

About (6,6-difluoro-1,4-oxazepan-4-yl)-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

(6,6-difluoro-1,4-oxazepan-4-yl)-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 138035497) has the molecular formula C11H15F2N5O2 and a molecular weight of 287.27 g/mol. Its IUPAC name is (6,6-difluoro-1,4-oxazepan-4-yl)-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name(6,6-difluoro-1,4-oxazepan-4-yl)-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID138035497
Molecular FormulaC11H15F2N5O2
Molecular Weight287.27 g/mol
Exact Mass287.12
IUPAC Name(6,6-difluoro-1,4-oxazepan-4-yl)-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1nc2n(n1)CCCN2)N1CCOCC(F)(F)C1
InChIInChI=1S/C11H15F2N5O2/c12-11(13)6-17(4-5-20-7-11)9(19)8-15-10-14-2-1-3-18(10)16-8/h1-7H2,(H,14,15,16)
InChIKeyHNSAGDVTSNWFFA-UHFFFAOYSA-N
XLogP0.20
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6,6-difluoro-1,4-oxazepan-4-yl)-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of (6,6-difluoro-1,4-oxazepan-4-yl)-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 138035497) is (6,6-difluoro-1,4-oxazepan-4-yl)-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for (6,6-difluoro-1,4-oxazepan-4-yl)-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for (6,6-difluoro-1,4-oxazepan-4-yl)-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is O=C(c1nc2n(n1)CCCN2)N1CCOCC(F)(F)C1.
What is the InChIKey of (6,6-difluoro-1,4-oxazepan-4-yl)-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is HNSAGDVTSNWFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N5O2/c12-11(13)6-17(4-5-20-7-11)9(19)8-15-10-14-2-1-3-18(10)16-8/h1-7H2,(H,14,15,16).
What are the key properties of (6,6-difluoro-1,4-oxazepan-4-yl)-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
(6,6-difluoro-1,4-oxazepan-4-yl)-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 287.27 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluoro-1,4-oxazepan-4-yl)-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 138035497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).