4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one

C22H21F3N2O3 — CID 123490895

IUPAC4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(C(F)(F)F)ccc2N(c2cccc(N3CC(C(C)=O)C3)c2)C1=O
InChIInChI=1S/C22H21F3N2O3/c1-3-19-21(29)27(18-8-7-15(22(23,24)25)9-20(18)30-19)17-6-4-5-16(10-17)26-11-14(12-26)13(2)28/h4-10,14,19H,3,11-12H2,1-2H3
InChIKeyIXJCDKWQHOSEOA-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.57
Rot. Bonds4

About 4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one

4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one (PubChem CID 123490895) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one
PubChem CID123490895
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(C(F)(F)F)ccc2N(c2cccc(N3CC(C(C)=O)C3)c2)C1=O
InChIInChI=1S/C22H21F3N2O3/c1-3-19-21(29)27(18-8-7-15(22(23,24)25)9-20(18)30-19)17-6-4-5-16(10-17)26-11-14(12-26)13(2)28/h4-10,14,19H,3,11-12H2,1-2H3
InChIKeyIXJCDKWQHOSEOA-UHFFFAOYSA-N
XLogP4.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[3-[2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate
CID 126645186
N-(1,3-dihydroxypropan-2-yl)-1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxamide
CID 118325028
1-[1-[3-[3-(2-methylpropyl)-5-(trifluoromethyl)indol-1-yl]phenyl]azetidin-3-yl]ethanone
CID 123677531
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine-3-carboxylic acid
CID 118325036
1-[3-[2-ethyl-2-methyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
CID 140776421
1-[3-[5-(trifluoromethyl)spiro[2H-indole-3,1'-cyclopentane]-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331453
2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 118325292
1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid
CID 118325058
1-[3-[2,2-dimethyl-7-(trifluoromethyl)chromen-4-yl]phenyl]azetidine-3-carboxylate
CID 140776435
1-[3-[3-ethylsulfonyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118325024
1-[3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331390
1-[3-[2-(2-ethylbutoxy)-5-(trifluoromethyl)phenyl]phenyl]azetidine-3-carboxylic acid
CID 118331356

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one (CID 123490895) is 4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one is CCC1Oc2cc(C(F)(F)F)ccc2N(c2cccc(N3CC(C(C)=O)C3)c2)C1=O.
What is the InChIKey of 4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one?
The InChIKey is IXJCDKWQHOSEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-3-19-21(29)27(18-8-7-15(22(23,24)25)9-20(18)30-19)17-6-4-5-16(10-17)26-11-14(12-26)13(2)28/h4-10,14,19H,3,11-12H2,1-2H3.
What are the key properties of 4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one?
4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one has a molecular weight of 418.42 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-acetylazetidin-1-yl)phenyl]-2-ethyl-7-(trifluoromethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 123490895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).