2-(fluoromethyl)-4-(2-methyl-4-pyridinyl)-1,4-oxazepane

C12H17FN2O — CID 126790720

IUPAC2-(fluoromethyl)-4-(2-methyl-4-pyridinyl)-1,4-oxazepane
SMILESCc1cc(N2CCCOC(CF)C2)ccn1
InChIInChI=1S/C12H17FN2O/c1-10-7-11(3-4-14-10)15-5-2-6-16-12(8-13)9-15/h3-4,7,12H,2,5-6,8-9H2,1H3
InChIKeyPBTXHRKYSVIQOF-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.95
Rot. Bonds2

About 2-(fluoromethyl)-4-(2-methyl-4-pyridinyl)-1,4-oxazepane

2-(fluoromethyl)-4-(2-methyl-4-pyridinyl)-1,4-oxazepane (PubChem CID 126790720) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-(2-methyl-4-pyridinyl)-1,4-oxazepane.

Molecular Properties

Compound Name2-(fluoromethyl)-4-(2-methyl-4-pyridinyl)-1,4-oxazepane
PubChem CID126790720
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name2-(fluoromethyl)-4-(2-methyl-4-pyridinyl)-1,4-oxazepane
SMILESCc1cc(N2CCCOC(CF)C2)ccn1
InChIInChI=1S/C12H17FN2O/c1-10-7-11(3-4-14-10)15-5-2-6-16-12(8-13)9-15/h3-4,7,12H,2,5-6,8-9H2,1H3
InChIKeyPBTXHRKYSVIQOF-UHFFFAOYSA-N
XLogP1.95
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-4-(2-methyl-4-pyridinyl)-1,4-oxazepane?
The IUPAC name of 2-(fluoromethyl)-4-(2-methyl-4-pyridinyl)-1,4-oxazepane (CID 126790720) is 2-(fluoromethyl)-4-(2-methyl-4-pyridinyl)-1,4-oxazepane.
What is the SMILES notation for 2-(fluoromethyl)-4-(2-methyl-4-pyridinyl)-1,4-oxazepane?
The canonical SMILES for 2-(fluoromethyl)-4-(2-methyl-4-pyridinyl)-1,4-oxazepane is Cc1cc(N2CCCOC(CF)C2)ccn1.
What is the InChIKey of 2-(fluoromethyl)-4-(2-methyl-4-pyridinyl)-1,4-oxazepane?
The InChIKey is PBTXHRKYSVIQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-10-7-11(3-4-14-10)15-5-2-6-16-12(8-13)9-15/h3-4,7,12H,2,5-6,8-9H2,1H3.
What are the key properties of 2-(fluoromethyl)-4-(2-methyl-4-pyridinyl)-1,4-oxazepane?
2-(fluoromethyl)-4-(2-methyl-4-pyridinyl)-1,4-oxazepane has a molecular weight of 224.28 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-(2-methyl-4-pyridinyl)-1,4-oxazepane is sourced from PubChem (CID 126790720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).