(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

C30H24FN7O2S — CID 160910165

About (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

(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 (PubChem CID 160910165) has the molecular formula C30H24FN7O2S and a molecular weight of 565.63 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 160910165
• Molecular Formula: C30H24FN7O2S
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.17
• IUPAC Name: (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
• SMILES: Cc1ncc(-c2sc(C3CCC3)nc2-c2nnc(N[C@@H]3N=C(c4ccccc4)c4cccc(F)c4CC3=O)o2)cn1
• InChI: InChI=1S/C30H24FN7O2S/c1-16-32-14-19(15-33-16)26-25(35-29(41-26)18-9-5-10-18)28-37-38-30(40-28)36-27-23(39)13-21-20(11-6-12-22(21)31)24(34-27)17-7-3-2-4-8-17/h2-4,6-8,11-12,14-15,18,27H,5,9-10,13H2,1H3,(H,36,38)/t27-/m0/s1
• InChIKey: SQRBNBDWFYJWKN-MHZLTWQESA-N
• XLogP: 5.77
• TPSA: 119.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ncc(-c2sc(C3CCC3)nc2-c2nnc(N[C@@H]3N=C(c4ccccc4)c4cccc(F)c4CC3=O)o2)cn1.

What is the InChIKey of (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?

The InChIKey is SQRBNBDWFYJWKN-MHZLTWQESA-N. The full InChI is InChI=1S/C30H24FN7O2S/c1-16-32-14-19(15-33-16)26-25(35-29(41-26)18-9-5-10-18)28-37-38-30(40-28)36-27-23(39)13-21-20(11-6-12-22(21)31)24(34-27)17-7-3-2-4-8-17/h2-4,6-8,11-12,14-15,18,27H,5,9-10,13H2,1H3,(H,36,38)/t27-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 565.63 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 160910165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).