1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one

C21H17F3N4O2 — CID 160765024

IUPAC1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nnc(CCC(F)(F)F)o1
InChIInChI=1S/C21H17F3N4O2/c22-21(23,24)11-10-17-27-28-20(30-17)26-19-16(29)12-14-8-4-5-9-15(14)18(25-19)13-6-2-1-3-7-13/h1-9,19H,10-12H2,(H,26,28)
InChIKeyRYOJKAMDUCAOHZ-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.97
Rot. Bonds5

About 1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one

1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one (PubChem CID 160765024) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
PubChem CID160765024
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nnc(CCC(F)(F)F)o1
InChIInChI=1S/C21H17F3N4O2/c22-21(23,24)11-10-17-27-28-20(30-17)26-19-16(29)12-14-8-4-5-9-15(14)18(25-19)13-6-2-1-3-7-13/h1-9,19H,10-12H2,(H,26,28)
InChIKeyRYOJKAMDUCAOHZ-UHFFFAOYSA-N
XLogP3.97
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-phenyl-3-[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]-3,5-dihydro-2-benzazepin-4-one
CID 158738406
(3S)-3-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 157260100
(3S)-3-[[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 160915471
(3S)-3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 146883557
1-phenyl-3-[[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
CID 153029065
3-[[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148903746
1-phenyl-3-[[5-(2-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
CID 158249096
(3S)-3-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 160935830
3-[[5-(2-oxo-1H-pyridin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 147594854
3-[[5-(2-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148781459
3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 162108206
(3S)-1-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one
CID 148976639

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of 1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one (CID 160765024) is 1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for 1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for 1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nnc(CCC(F)(F)F)o1.
What is the InChIKey of 1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is RYOJKAMDUCAOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c22-21(23,24)11-10-17-27-28-20(30-17)26-19-16(29)12-14-8-4-5-9-15(14)18(25-19)13-6-2-1-3-7-13/h1-9,19H,10-12H2,(H,26,28).
What are the key properties of 1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one?
1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 414.39 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]amino]-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 160765024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).