5-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyrazine-2-carboxylic acid

C12H14F3N3O3 — CID 167768212

IUPAC5-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyrazine-2-carboxylic acid
SMILESCC1(C(F)(F)F)CCN(c2cnc(C(=O)O)cn2)CCO1
InChIInChI=1S/C12H14F3N3O3/c1-11(12(13,14)15)2-3-18(4-5-21-11)9-7-16-8(6-17-9)10(19)20/h6-7H,2-5H2,1H3,(H,19,20)
InChIKeyJPEWYQMMNAJRQZ-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.72
Rot. Bonds2

About 5-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyrazine-2-carboxylic acid

5-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyrazine-2-carboxylic acid (PubChem CID 167768212) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 5-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyrazine-2-carboxylic acid
PubChem CID167768212
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name5-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyrazine-2-carboxylic acid
SMILESCC1(C(F)(F)F)CCN(c2cnc(C(=O)O)cn2)CCO1
InChIInChI=1S/C12H14F3N3O3/c1-11(12(13,14)15)2-3-18(4-5-21-11)9-7-16-8(6-17-9)10(19)20/h6-7H,2-5H2,1H3,(H,19,20)
InChIKeyJPEWYQMMNAJRQZ-UHFFFAOYSA-N
XLogP1.72
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyrazine-2-carboxylic acid (CID 167768212) is 5-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyrazine-2-carboxylic acid is CC1(C(F)(F)F)CCN(c2cnc(C(=O)O)cn2)CCO1.
What is the InChIKey of 5-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyrazine-2-carboxylic acid?
The InChIKey is JPEWYQMMNAJRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-11(12(13,14)15)2-3-18(4-5-21-11)9-7-16-8(6-17-9)10(19)20/h6-7H,2-5H2,1H3,(H,19,20).
What are the key properties of 5-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyrazine-2-carboxylic acid?
5-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyrazine-2-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 167768212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).