4-(5-fluoropyrimidin-2-yl)-7,7-dimethyl-1,4-oxazepane

C11H16FN3O — CID 166260618

IUPAC4-(5-fluoropyrimidin-2-yl)-7,7-dimethyl-1,4-oxazepane
SMILESCC1(C)CCN(c2ncc(F)cn2)CCO1
InChIInChI=1S/C11H16FN3O/c1-11(2)3-4-15(5-6-16-11)10-13-7-9(12)8-14-10/h7-8H,3-6H2,1-2H3
InChIKeySZIAGUZBWBJWBT-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.62
Rot. Bonds1

About 4-(5-fluoropyrimidin-2-yl)-7,7-dimethyl-1,4-oxazepane

4-(5-fluoropyrimidin-2-yl)-7,7-dimethyl-1,4-oxazepane (PubChem CID 166260618) has the molecular formula C11H16FN3O and a molecular weight of 225.27 g/mol. Its IUPAC name is 4-(5-fluoropyrimidin-2-yl)-7,7-dimethyl-1,4-oxazepane.

Molecular Properties

Compound Name4-(5-fluoropyrimidin-2-yl)-7,7-dimethyl-1,4-oxazepane
PubChem CID166260618
Molecular FormulaC11H16FN3O
Molecular Weight225.27 g/mol
Exact Mass225.13
IUPAC Name4-(5-fluoropyrimidin-2-yl)-7,7-dimethyl-1,4-oxazepane
SMILESCC1(C)CCN(c2ncc(F)cn2)CCO1
InChIInChI=1S/C11H16FN3O/c1-11(2)3-4-15(5-6-16-11)10-13-7-9(12)8-14-10/h7-8H,3-6H2,1-2H3
InChIKeySZIAGUZBWBJWBT-UHFFFAOYSA-N
XLogP1.62
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoropyrimidin-2-yl)-7,7-dimethyl-1,4-oxazepane?
The IUPAC name of 4-(5-fluoropyrimidin-2-yl)-7,7-dimethyl-1,4-oxazepane (CID 166260618) is 4-(5-fluoropyrimidin-2-yl)-7,7-dimethyl-1,4-oxazepane.
What is the SMILES notation for 4-(5-fluoropyrimidin-2-yl)-7,7-dimethyl-1,4-oxazepane?
The canonical SMILES for 4-(5-fluoropyrimidin-2-yl)-7,7-dimethyl-1,4-oxazepane is CC1(C)CCN(c2ncc(F)cn2)CCO1.
What is the InChIKey of 4-(5-fluoropyrimidin-2-yl)-7,7-dimethyl-1,4-oxazepane?
The InChIKey is SZIAGUZBWBJWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O/c1-11(2)3-4-15(5-6-16-11)10-13-7-9(12)8-14-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-(5-fluoropyrimidin-2-yl)-7,7-dimethyl-1,4-oxazepane?
4-(5-fluoropyrimidin-2-yl)-7,7-dimethyl-1,4-oxazepane has a molecular weight of 225.27 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoropyrimidin-2-yl)-7,7-dimethyl-1,4-oxazepane is sourced from PubChem (CID 166260618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).