(3S)-3-[[5-[3-[(E)-but-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C28H22F3N5O2 — CID 158229940

IUPAC(3S)-3-[[5-[3-[(E)-but-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCC/C=C/c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1
InChIInChI=1S/C28H22F3N5O2/c1-2-3-9-19-14-20(28(29,30)31)16-32-24(19)26-35-36-27(38-26)34-25-22(37)15-18-12-7-8-13-21(18)23(33-25)17-10-5-4-6-11-17/h3-14,16,25H,2,15H2,1H3,(H,34,36)/b9-3+/t25-/m1/s1
InChIKeyGEGHRKGXSHAPNT-FVEAESEPSA-N
MW517.51 g/mol
LogP5.97
Rot. Bonds6

About (3S)-3-[[5-[3-[(E)-but-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-[3-[(E)-but-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 158229940) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is (3S)-3-[[5-[3-[(E)-but-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3S)-3-[[5-[3-[(E)-but-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID158229940
Molecular FormulaC28H22F3N5O2
Molecular Weight517.51 g/mol
Exact Mass517.17
IUPAC Name(3S)-3-[[5-[3-[(E)-but-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCC/C=C/c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1
InChIInChI=1S/C28H22F3N5O2/c1-2-3-9-19-14-20(28(29,30)31)16-32-24(19)26-35-36-27(38-26)34-25-22(37)15-18-12-7-8-13-21(18)23(33-25)17-10-5-4-6-11-17/h3-14,16,25H,2,15H2,1H3,(H,34,36)/b9-3+/t25-/m1/s1
InChIKeyGEGHRKGXSHAPNT-FVEAESEPSA-N
XLogP5.97
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[5-[3-[(E)-but-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one with MolForge

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Related Compounds

Zelicapavir
CID 134461434
(S)-N1-(5-(isoquinolin-6-yl)-1,3,4-oxadiazol-2-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 25175218
US11390631, Example 139
CID 134461084
US11390631, Example 138
CID 134461197
US11390631, Example 303
CID 134461234
US11390631, Example 359
CID 134461298
US11390631, Example 251
CID 134461353
US11390631, Example 305
CID 134461427
US11390631, Example 278
CID 134461443
US11390631, Example 277
CID 134461455
US11390631, Example 422
CID 134461516
US11390631, Example 420
CID 134461521

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-[(E)-but-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3S)-3-[[5-[3-[(E)-but-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 158229940) is (3S)-3-[[5-[3-[(E)-but-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for (3S)-3-[[5-[3-[(E)-but-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3S)-3-[[5-[3-[(E)-but-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is CC/C=C/c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3CC2=O)o1.
What is the InChIKey of (3S)-3-[[5-[3-[(E)-but-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is GEGHRKGXSHAPNT-FVEAESEPSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c1-2-3-9-19-14-20(28(29,30)31)16-32-24(19)26-35-36-27(38-26)34-25-22(37)15-18-12-7-8-13-21(18)23(33-25)17-10-5-4-6-11-17/h3-14,16,25H,2,15H2,1H3,(H,34,36)/b9-3+/t25-/m1/s1.
What are the key properties of (3S)-3-[[5-[3-[(E)-but-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
(3S)-3-[[5-[3-[(E)-but-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 517.51 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[3-[(E)-but-1-enyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 158229940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).