(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone

C19H22N2O4 — CID 127907878

IUPAC(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone
SMILESCC1(C)CN(C(=O)c2coc(C3CCOCC3)n2)c2ccccc2O1
InChIInChI=1S/C19H22N2O4/c1-19(2)12-21(15-5-3-4-6-16(15)25-19)18(22)14-11-24-17(20-14)13-7-9-23-10-8-13/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyLHDPFGLJKIECFR-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.39
Rot. Bonds2

About (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone

(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone (PubChem CID 127907878) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone
PubChem CID127907878
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Name(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone
SMILESCC1(C)CN(C(=O)c2coc(C3CCOCC3)n2)c2ccccc2O1
InChIInChI=1S/C19H22N2O4/c1-19(2)12-21(15-5-3-4-6-16(15)25-19)18(22)14-11-24-17(20-14)13-7-9-23-10-8-13/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyLHDPFGLJKIECFR-UHFFFAOYSA-N
XLogP3.39
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone?
The IUPAC name of (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone (CID 127907878) is (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone?
The canonical SMILES for (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone is CC1(C)CN(C(=O)c2coc(C3CCOCC3)n2)c2ccccc2O1.
What is the InChIKey of (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone?
The InChIKey is LHDPFGLJKIECFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-19(2)12-21(15-5-3-4-6-16(15)25-19)18(22)14-11-24-17(20-14)13-7-9-23-10-8-13/h3-6,11,13H,7-10,12H2,1-2H3.
What are the key properties of (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone?
(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone has a molecular weight of 342.39 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-[2-(oxan-4-yl)-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 127907878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).