5-[(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)methyl]-3-(trifluoromethyl)-1,2-oxazole

C12H15F3N2O2 — CID 18800626

IUPAC5-[(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)methyl]-3-(trifluoromethyl)-1,2-oxazole
SMILESCOC1=NC(Cc2cc(C(F)(F)F)no2)CCCC1
InChIInChI=1S/C12H15F3N2O2/c1-18-11-5-3-2-4-8(16-11)6-9-7-10(17-19-9)12(13,14)15/h7-8H,2-6H2,1H3
InChIKeyIXQVBOIKVAUSMF-UHFFFAOYSA-N
MW276.26 g/mol
LogP3.22
Rot. Bonds2

About 5-[(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)methyl]-3-(trifluoromethyl)-1,2-oxazole

5-[(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)methyl]-3-(trifluoromethyl)-1,2-oxazole (PubChem CID 18800626) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 5-[(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)methyl]-3-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)methyl]-3-(trifluoromethyl)-1,2-oxazole
PubChem CID18800626
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name5-[(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)methyl]-3-(trifluoromethyl)-1,2-oxazole
SMILESCOC1=NC(Cc2cc(C(F)(F)F)no2)CCCC1
InChIInChI=1S/C12H15F3N2O2/c1-18-11-5-3-2-4-8(16-11)6-9-7-10(17-19-9)12(13,14)15/h7-8H,2-6H2,1H3
InChIKeyIXQVBOIKVAUSMF-UHFFFAOYSA-N
XLogP3.22
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)methyl]-3-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 5-[(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)methyl]-3-(trifluoromethyl)-1,2-oxazole (CID 18800626) is 5-[(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)methyl]-3-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 5-[(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)methyl]-3-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 5-[(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)methyl]-3-(trifluoromethyl)-1,2-oxazole is COC1=NC(Cc2cc(C(F)(F)F)no2)CCCC1.
What is the InChIKey of 5-[(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)methyl]-3-(trifluoromethyl)-1,2-oxazole?
The InChIKey is IXQVBOIKVAUSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-18-11-5-3-2-4-8(16-11)6-9-7-10(17-19-9)12(13,14)15/h7-8H,2-6H2,1H3.
What are the key properties of 5-[(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)methyl]-3-(trifluoromethyl)-1,2-oxazole?
5-[(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)methyl]-3-(trifluoromethyl)-1,2-oxazole has a molecular weight of 276.26 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)methyl]-3-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 18800626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).