N-[8-fluoro-2,6-dimethyl-3-oxo-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide

C21H23F4N3O4 — CID 176941579

IUPACN-[8-fluoro-2,6-dimethyl-3-oxo-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide
SMILESCc1cc2c(c(F)c1NC(=O)CC(C)(C)C)OC(C)C(=O)N2Cc1cc(C(F)(F)F)no1
InChIInChI=1S/C21H23F4N3O4/c1-10-6-13-18(16(22)17(10)26-15(29)8-20(3,4)5)31-11(2)19(30)28(13)9-12-7-14(27-32-12)21(23,24)25/h6-7,11H,8-9H2,1-5H3,(H,26,29)
InChIKeyAGJMSJYTXJRZMI-UHFFFAOYSA-N
MW457.42 g/mol
LogP4.83
Rot. Bonds4

About N-[8-fluoro-2,6-dimethyl-3-oxo-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide

N-[8-fluoro-2,6-dimethyl-3-oxo-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide (PubChem CID 176941579) has the molecular formula C21H23F4N3O4 and a molecular weight of 457.42 g/mol. Its IUPAC name is N-[8-fluoro-2,6-dimethyl-3-oxo-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[8-fluoro-2,6-dimethyl-3-oxo-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide
PubChem CID176941579
Molecular FormulaC21H23F4N3O4
Molecular Weight457.42 g/mol
Exact Mass457.16
IUPAC NameN-[8-fluoro-2,6-dimethyl-3-oxo-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide
SMILESCc1cc2c(c(F)c1NC(=O)CC(C)(C)C)OC(C)C(=O)N2Cc1cc(C(F)(F)F)no1
InChIInChI=1S/C21H23F4N3O4/c1-10-6-13-18(16(22)17(10)26-15(29)8-20(3,4)5)31-11(2)19(30)28(13)9-12-7-14(27-32-12)21(23,24)25/h6-7,11H,8-9H2,1-5H3,(H,26,29)
InChIKeyAGJMSJYTXJRZMI-UHFFFAOYSA-N
XLogP4.83
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[8-fluoro-2,6-dimethyl-3-oxo-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[8-fluoro-2,6-dimethyl-3-oxo-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide (CID 176941579) is N-[8-fluoro-2,6-dimethyl-3-oxo-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[8-fluoro-2,6-dimethyl-3-oxo-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[8-fluoro-2,6-dimethyl-3-oxo-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide is Cc1cc2c(c(F)c1NC(=O)CC(C)(C)C)OC(C)C(=O)N2Cc1cc(C(F)(F)F)no1.
What is the InChIKey of N-[8-fluoro-2,6-dimethyl-3-oxo-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide?
The InChIKey is AGJMSJYTXJRZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O4/c1-10-6-13-18(16(22)17(10)26-15(29)8-20(3,4)5)31-11(2)19(30)28(13)9-12-7-14(27-32-12)21(23,24)25/h6-7,11H,8-9H2,1-5H3,(H,26,29).
What are the key properties of N-[8-fluoro-2,6-dimethyl-3-oxo-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide?
N-[8-fluoro-2,6-dimethyl-3-oxo-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide has a molecular weight of 457.42 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-fluoro-2,6-dimethyl-3-oxo-4-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]methyl]-1,4-benzoxazin-7-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 176941579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).