[5-(oxolan-2-yl)-1,3-oxazol-4-yl]-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

C17H15F3N2O4 — CID 136535330

IUPAC[5-(oxolan-2-yl)-1,3-oxazol-4-yl]-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESO=C(c1ncoc1C1CCCO1)N1CCOc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H15F3N2O4/c18-17(19,20)10-3-4-12-11(8-10)22(5-7-25-12)16(23)14-15(26-9-21-14)13-2-1-6-24-13/h3-4,8-9,13H,1-2,5-7H2
InChIKeyMQBUPJMRHWABMV-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.58
Rot. Bonds2

About [5-(oxolan-2-yl)-1,3-oxazol-4-yl]-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

[5-(oxolan-2-yl)-1,3-oxazol-4-yl]-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 136535330) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is [5-(oxolan-2-yl)-1,3-oxazol-4-yl]-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

Compound Name[5-(oxolan-2-yl)-1,3-oxazol-4-yl]-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
PubChem CID136535330
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC Name[5-(oxolan-2-yl)-1,3-oxazol-4-yl]-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
SMILESO=C(c1ncoc1C1CCCO1)N1CCOc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H15F3N2O4/c18-17(19,20)10-3-4-12-11(8-10)22(5-7-25-12)16(23)14-15(26-9-21-14)13-2-1-6-24-13/h3-4,8-9,13H,1-2,5-7H2
InChIKeyMQBUPJMRHWABMV-UHFFFAOYSA-N
XLogP3.58
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(oxolan-2-yl)-1,3-oxazol-4-yl]-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The IUPAC name of [5-(oxolan-2-yl)-1,3-oxazol-4-yl]-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 136535330) is [5-(oxolan-2-yl)-1,3-oxazol-4-yl]-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.
What is the SMILES notation for [5-(oxolan-2-yl)-1,3-oxazol-4-yl]-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The canonical SMILES for [5-(oxolan-2-yl)-1,3-oxazol-4-yl]-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is O=C(c1ncoc1C1CCCO1)N1CCOc2ccc(C(F)(F)F)cc21.
What is the InChIKey of [5-(oxolan-2-yl)-1,3-oxazol-4-yl]-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
The InChIKey is MQBUPJMRHWABMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4/c18-17(19,20)10-3-4-12-11(8-10)22(5-7-25-12)16(23)14-15(26-9-21-14)13-2-1-6-24-13/h3-4,8-9,13H,1-2,5-7H2.
What are the key properties of [5-(oxolan-2-yl)-1,3-oxazol-4-yl]-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?
[5-(oxolan-2-yl)-1,3-oxazol-4-yl]-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 368.31 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(oxolan-2-yl)-1,3-oxazol-4-yl]-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 136535330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).