3-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-3,6-dihydro-2H-1,4-oxazepin-7-one

C18H14F3NO2 — CID 123593619

IUPAC3-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-3,6-dihydro-2H-1,4-oxazepin-7-one
SMILESO=C1CC(Cc2cc(F)c(F)cc2F)=NC(c2ccccc2)CO1
InChIInChI=1S/C18H14F3NO2/c19-14-9-16(21)15(20)7-12(14)6-13-8-18(23)24-10-17(22-13)11-4-2-1-3-5-11/h1-5,7,9,17H,6,8,10H2
InChIKeyAFBQKMDOZOHWEY-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.78
Rot. Bonds3

About 3-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-3,6-dihydro-2H-1,4-oxazepin-7-one

3-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-3,6-dihydro-2H-1,4-oxazepin-7-one (PubChem CID 123593619) has the molecular formula C18H14F3NO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 3-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-3,6-dihydro-2H-1,4-oxazepin-7-one.

Molecular Properties

Compound Name3-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-3,6-dihydro-2H-1,4-oxazepin-7-one
PubChem CID123593619
Molecular FormulaC18H14F3NO2
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Name3-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-3,6-dihydro-2H-1,4-oxazepin-7-one
SMILESO=C1CC(Cc2cc(F)c(F)cc2F)=NC(c2ccccc2)CO1
InChIInChI=1S/C18H14F3NO2/c19-14-9-16(21)15(20)7-12(14)6-13-8-18(23)24-10-17(22-13)11-4-2-1-3-5-11/h1-5,7,9,17H,6,8,10H2
InChIKeyAFBQKMDOZOHWEY-UHFFFAOYSA-N
XLogP3.78
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-phenyl-2-[(phenylmethylene)amino]acetate
CID 3714052
Methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate
CID 13215479
Ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 101131683
(3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one
CID 134858529
Tert-butyl 2-benzylimino-2-(4-fluorophenyl)acetate
CID 154710810
Benzeneacetic acid, alpha-[(diphenylmethylene)amino]-, ethyl ester
CID 6426031
(R)-3-Methyl-5-phenyl-5,6-dihydro-2H-1,4-oxazin-2-one
CID 11127054
2,4-dibenzyl-4H-1,3-oxazol-5-one
CID 12887263
(5S)-3-methyl-5-phenyl-5,6-dihydro-2H-1,4-oxazin-2-one
CID 57467834
Potassium (R)-((3-ethoxy-1-methyl-3-oxopropylidene)amino)phenylacetate
CID 23695314
2-(2-Fluorobenzyl)-4-phenyloxazoline
CID 22716523
Ethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-yl-2,5-dihydropyrimidine-5-carboxylate
CID 54290895

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-3,6-dihydro-2H-1,4-oxazepin-7-one?
The IUPAC name of 3-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-3,6-dihydro-2H-1,4-oxazepin-7-one (CID 123593619) is 3-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-3,6-dihydro-2H-1,4-oxazepin-7-one.
What is the SMILES notation for 3-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-3,6-dihydro-2H-1,4-oxazepin-7-one?
The canonical SMILES for 3-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-3,6-dihydro-2H-1,4-oxazepin-7-one is O=C1CC(Cc2cc(F)c(F)cc2F)=NC(c2ccccc2)CO1.
What is the InChIKey of 3-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-3,6-dihydro-2H-1,4-oxazepin-7-one?
The InChIKey is AFBQKMDOZOHWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2/c19-14-9-16(21)15(20)7-12(14)6-13-8-18(23)24-10-17(22-13)11-4-2-1-3-5-11/h1-5,7,9,17H,6,8,10H2.
What are the key properties of 3-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-3,6-dihydro-2H-1,4-oxazepin-7-one?
3-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-3,6-dihydro-2H-1,4-oxazepin-7-one has a molecular weight of 333.31 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[(2,4,5-trifluorophenyl)methyl]-3,6-dihydro-2H-1,4-oxazepin-7-one is sourced from PubChem (CID 123593619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).