acetyl acetate;N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide

C30H27F6N3O6 — CID 158384266

IUPACacetyl acetate;N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide
SMILESCC(=O)NCc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.CC(=O)OC(C)=O
InChIInChI=1S/C26H21F6N3O3.C4H6O3/c1-15(36)33-13-20-12-21(17-5-3-2-4-6-17)22-23(34-20)38-8-7-35(24(22)37)14-16-9-18(25(27,28)29)11-19(10-16)26(30,31)32;1-3(5)7-4(2)6/h2-6,9-12H,7-8,13-14H2,1H3,(H,33,36);1-2H3
InChIKeyGWEJJXAAMDQMMK-UHFFFAOYSA-N
MW639.55 g/mol
LogP5.55
Rot. Bonds5

About acetyl acetate;N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide

acetyl acetate;N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide (PubChem CID 158384266) has the molecular formula C30H27F6N3O6 and a molecular weight of 639.55 g/mol. Its IUPAC name is acetyl acetate;N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide.

Molecular Properties

Compound Nameacetyl acetate;N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide
PubChem CID158384266
Molecular FormulaC30H27F6N3O6
Molecular Weight639.55 g/mol
Exact Mass639.18
IUPAC Nameacetyl acetate;N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide
SMILESCC(=O)NCc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.CC(=O)OC(C)=O
InChIInChI=1S/C26H21F6N3O3.C4H6O3/c1-15(36)33-13-20-12-21(17-5-3-2-4-6-17)22-23(34-20)38-8-7-35(24(22)37)14-16-9-18(25(27,28)29)11-19(10-16)26(30,31)32;1-3(5)7-4(2)6/h2-6,9-12H,7-8,13-14H2,1H3,(H,33,36);1-2H3
InChIKeyGWEJJXAAMDQMMK-UHFFFAOYSA-N
XLogP5.55
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-3-[6-[2-[3-(trifluoromethyl)phenyl]ethoxy]pyridin-2-yl]benzamide
CID 44206579
N-cycloheptyl-2-[(4-fluorophenyl)methoxy]-5-(4-methoxyphenyl)-6-methylpyridine-3-carboxamide
CID 162653908
N-cycloheptyl-2-[(4-fluorophenyl)methoxy]-6-methylpyridine-3-carboxamide
CID 162655994
N-cycloheptyl-5-(4-fluorophenyl)-2-[(4-fluorophenyl)methoxy]-6-methylpyridine-3-carboxamide
CID 162671694
N-(2-hydroxyethyl)-2-methoxy-6-(2-methyl-3-phenylphenyl)pyridine-3-carboxamide
CID 166627372
4-[(3-Fluorophenyl)methyl]-8-methyl-2-propyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 134786600
4-[(3-Fluorophenyl)methyl]-8-methyl-2-(phenoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 134786442
[(S)-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-carbamoyl-2-pyridinyl]-phenylmethyl] acetate
CID 164626838
4-Benzyl-8-methyl-2-(phenoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 134786682
4-[3,5-Bis(trifluoromethyl)benzyl]-2,3,4,5-tetrahydro-5-oxo-6-phenylpyrido[3,2-f][1,4]oxazepine
CID 11213473
4-[3,5-Bis(trifluoromethyl)benzyl]-6-phenyl-8-methyl-2,3-dihydropyrido[3,2-f]-1,4-oxazepine-5(4H)-one
CID 11225383
4-[3,5-Bis(trifluoromethyl)benzyl]-6-phenyl-7-methyl-2,3-dihydropyrido[3,2-f]-1,4-oxazepine-5(4H)-one
CID 11363632

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide?
The IUPAC name of acetyl acetate;N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide (CID 158384266) is acetyl acetate;N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide.
What is the SMILES notation for acetyl acetate;N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide?
The canonical SMILES for acetyl acetate;N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide is CC(=O)NCc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.CC(=O)OC(C)=O.
What is the InChIKey of acetyl acetate;N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide?
The InChIKey is GWEJJXAAMDQMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N3O3.C4H6O3/c1-15(36)33-13-20-12-21(17-5-3-2-4-6-17)22-23(34-20)38-8-7-35(24(22)37)14-16-9-18(25(27,28)29)11-19(10-16)26(30,31)32;1-3(5)7-4(2)6/h2-6,9-12H,7-8,13-14H2,1H3,(H,33,36);1-2H3.
What are the key properties of acetyl acetate;N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide?
acetyl acetate;N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide has a molecular weight of 639.55 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide is sourced from PubChem (CID 158384266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).