(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C29H20F4N6O2S — CID 161250364

IUPAC(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCCc1ncc(-c2sc(C(F)(F)F)nc2-c2nnc(C[C@H]3N=C(c4ccccc4)c4cccc(F)c4CC3=O)o2)cn1
InChIInChI=1S/C29H20F4N6O2S/c1-2-22-34-13-16(14-35-22)26-25(37-28(42-26)29(31,32)33)27-39-38-23(41-27)12-20-21(40)11-18-17(9-6-10-19(18)30)24(36-20)15-7-4-3-5-8-15/h3-10,13-14,20H,2,11-12H2,1H3/t20-/m1/s1
InChIKeyVBEMVABOSGPPEH-HXUWFJFHSA-N
MW592.58 g/mol
LogP5.94
Rot. Bonds6

About (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 161250364) has the molecular formula C29H20F4N6O2S and a molecular weight of 592.58 g/mol. Its IUPAC name is (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID161250364
Molecular FormulaC29H20F4N6O2S
Molecular Weight592.58 g/mol
Exact Mass592.13
IUPAC Name(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCCc1ncc(-c2sc(C(F)(F)F)nc2-c2nnc(C[C@H]3N=C(c4ccccc4)c4cccc(F)c4CC3=O)o2)cn1
InChIInChI=1S/C29H20F4N6O2S/c1-2-22-34-13-16(14-35-22)26-25(37-28(42-26)29(31,32)33)27-39-38-23(41-27)12-20-21(40)11-18-17(9-6-10-19(18)30)24(36-20)15-7-4-3-5-8-15/h3-10,13-14,20H,2,11-12H2,1H3/t20-/m1/s1
InChIKeyVBEMVABOSGPPEH-HXUWFJFHSA-N
XLogP5.94
TPSA107.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.58
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[[5-[2-cyclopropyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 157406400
(3R)-3-[[5-[2-cyclobutyl-5-(2-methylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 160910165
(3R)-3-[[5-[3-(2-cyclopropylpyrimidin-5-yl)-5-(difluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 159302688
3-[[5-[4-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-3H-pyrrol-5-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 155136217
(3S)-3-[[5-[5-(2-cyclopropylpyrimidin-5-yl)-2-ethyl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 162002451
(3S)-3-[[5-[2-cyclobutyl-5-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 155139868
(3S)-3-[[5-[3-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 155139843
3-amino-6-fluoro-1-(4-methylphenyl)-3,5-dihydro-2-benzazepin-4-one
CID 161149697
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)-3-[[5-[5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 134461699
4-[4-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]morpholin-3-one
CID 134461561
[(E)-1-aminobut-1-enyl] 5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate;N-[2-fluoro-6-(1-phenylethenyl)phenyl]pentanamide
CID 155697885

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 161250364) is (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one is CCc1ncc(-c2sc(C(F)(F)F)nc2-c2nnc(C[C@H]3N=C(c4ccccc4)c4cccc(F)c4CC3=O)o2)cn1.
What is the InChIKey of (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is VBEMVABOSGPPEH-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H20F4N6O2S/c1-2-22-34-13-16(14-35-22)26-25(37-28(42-26)29(31,32)33)27-39-38-23(41-27)12-20-21(40)11-18-17(9-6-10-19(18)30)24(36-20)15-7-4-3-5-8-15/h3-10,13-14,20H,2,11-12H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
(3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 592.58 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-[5-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 161250364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).