7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one

C19H17ClF3NO2 — CID 141101704

IUPAC7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one
SMILESCCC1Oc2ccc(Cl)cc2CN(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H17ClF3NO2/c1-2-16-18(25)24(11-13-9-15(20)6-7-17(13)26-16)10-12-4-3-5-14(8-12)19(21,22)23/h3-9,16H,2,10-11H2,1H3
InChIKeyBVGKLWFROGMYBT-UHFFFAOYSA-N
MW383.80 g/mol
LogP5.06
Rot. Bonds3

About 7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one

7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one (PubChem CID 141101704) has the molecular formula C19H17ClF3NO2 and a molecular weight of 383.80 g/mol. Its IUPAC name is 7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one
PubChem CID141101704
Molecular FormulaC19H17ClF3NO2
Molecular Weight383.80 g/mol
Exact Mass383.09
IUPAC Name7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one
SMILESCCC1Oc2ccc(Cl)cc2CN(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H17ClF3NO2/c1-2-16-18(25)24(11-13-9-15(20)6-7-17(13)26-16)10-12-4-3-5-14(8-12)19(21,22)23/h3-9,16H,2,10-11H2,1H3
InChIKeyBVGKLWFROGMYBT-UHFFFAOYSA-N
XLogP5.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.80
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-[2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801510
N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide
CID 93124131
7-chloro-2-ethyl-3-oxo-N-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepine-5-carboxamide
CID 69488885
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93121550
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 64881381
N-[(2R)-2-methyl-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-7-yl]thiophene-2-carboxamide
CID 93120442
1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrrolidine-2,4-dione
CID 91899491
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide
CID 93121556
N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93124151
N-[(2R)-4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-thiophen-2-ylacetamide
CID 93120356
1-[2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 42801793
N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93121144

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one (CID 141101704) is 7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one is CCC1Oc2ccc(Cl)cc2CN(Cc2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one?
The InChIKey is BVGKLWFROGMYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO2/c1-2-16-18(25)24(11-13-9-15(20)6-7-17(13)26-16)10-12-4-3-5-14(8-12)19(21,22)23/h3-9,16H,2,10-11H2,1H3.
What are the key properties of 7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one?
7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one has a molecular weight of 383.80 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-ethyl-4-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 141101704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).