[2-(aminomethyl)-1,4-oxazepan-4-yl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methanone

C11H14F3N3O3 — CID 154768989

IUPAC[2-(aminomethyl)-1,4-oxazepan-4-yl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
SMILESNCC1CN(C(=O)c2coc(C(F)(F)F)n2)CCCO1
InChIInChI=1S/C11H14F3N3O3/c12-11(13,14)10-16-8(6-20-10)9(18)17-2-1-3-19-7(4-15)5-17/h6-7H,1-5,15H2
InChIKeyNTNZVALNGLODPS-UHFFFAOYSA-N
MW293.25 g/mol
LogP0.88
Rot. Bonds2

About [2-(aminomethyl)-1,4-oxazepan-4-yl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methanone

[2-(aminomethyl)-1,4-oxazepan-4-yl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methanone (PubChem CID 154768989) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is [2-(aminomethyl)-1,4-oxazepan-4-yl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-1,4-oxazepan-4-yl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
PubChem CID154768989
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name[2-(aminomethyl)-1,4-oxazepan-4-yl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
SMILESNCC1CN(C(=O)c2coc(C(F)(F)F)n2)CCCO1
InChIInChI=1S/C11H14F3N3O3/c12-11(13,14)10-16-8(6-20-10)9(18)17-2-1-3-19-7(4-15)5-17/h6-7H,1-5,15H2
InChIKeyNTNZVALNGLODPS-UHFFFAOYSA-N
XLogP0.88
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 170896979
[2-(aminomethyl)morpholin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 61338561
[(2R)-2-(aminomethyl)morpholin-4-yl]-(4-fluorophenyl)methanone
CID 42252437
[2-(aminomethyl)morpholin-4-yl]-(3,5-dihydroxyphenyl)methanone
CID 107702086
[(2S)-2-(aminomethyl)morpholin-4-yl]-(4-methoxyphenyl)methanone
CID 42252495
[2-(aminomethyl)morpholin-4-yl]-naphthalen-1-ylmethanone
CID 61339139
[(2S)-2-(aminomethyl)morpholin-4-yl]-(2-fluorophenyl)methanone
CID 42252423
2-[4-[5-(trifluoromethyl)pyridine-2-carbonyl]morpholin-2-yl]acetic acid
CID 120527605
[2-(aminomethyl)morpholin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 61336812
(4-amino-2-pyridinyl)-(2-ethyl-1,4-oxazepan-4-yl)methanone
CID 114218720
[3-(aminomethyl)piperidin-1-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115736878
[2-(aminomethyl)-1,4-oxazepan-4-yl]-(7-methoxy-3,5-dimethyl-1-benzofuran-2-yl)methanone
CID 138000103

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,4-oxazepan-4-yl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methanone?
The IUPAC name of [2-(aminomethyl)-1,4-oxazepan-4-yl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methanone (CID 154768989) is [2-(aminomethyl)-1,4-oxazepan-4-yl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)-1,4-oxazepan-4-yl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [2-(aminomethyl)-1,4-oxazepan-4-yl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methanone is NCC1CN(C(=O)c2coc(C(F)(F)F)n2)CCCO1.
What is the InChIKey of [2-(aminomethyl)-1,4-oxazepan-4-yl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methanone?
The InChIKey is NTNZVALNGLODPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c12-11(13,14)10-16-8(6-20-10)9(18)17-2-1-3-19-7(4-15)5-17/h6-7H,1-5,15H2.
What are the key properties of [2-(aminomethyl)-1,4-oxazepan-4-yl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methanone?
[2-(aminomethyl)-1,4-oxazepan-4-yl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methanone has a molecular weight of 293.25 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,4-oxazepan-4-yl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 154768989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).