(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

C29H22FN7O2S — CID 157406400

About (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

(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 (PubChem CID 157406400) has the molecular formula C29H22FN7O2S and a molecular weight of 551.61 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 157406400
• Molecular Formula: C29H22FN7O2S
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.15
• IUPAC Name: (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
• SMILES: Cc1ncc(-c2sc(C3CC3)nc2-c2nnc(N[C@@H]3N=C(c4ccccc4)c4cccc(F)c4CC3=O)o2)cn1
• InChI: InChI=1S/C29H22FN7O2S/c1-15-31-13-18(14-32-15)25-24(34-28(40-25)17-10-11-17)27-36-37-29(39-27)35-26-22(38)12-20-19(8-5-9-21(20)30)23(33-26)16-6-3-2-4-7-16/h2-9,13-14,17,26H,10-12H2,1H3,(H,35,37)/t26-/m0/s1
• InChIKey: BNTMGGWTOSNHPB-SANMLTNESA-N
• XLogP: 5.38
• TPSA: 119.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ncc(-c2sc(C3CC3)nc2-c2nnc(N[C@@H]3N=C(c4ccccc4)c4cccc(F)c4CC3=O)o2)cn1.

What is the InChIKey of (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?

The InChIKey is BNTMGGWTOSNHPB-SANMLTNESA-N. The full InChI is InChI=1S/C29H22FN7O2S/c1-15-31-13-18(14-32-15)25-24(34-28(40-25)17-10-11-17)27-36-37-29(39-27)35-26-22(38)12-20-19(8-5-9-21(20)30)23(33-26)16-6-3-2-4-7-16/h2-9,13-14,17,26H,10-12H2,1H3,(H,35,37)/t26-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 551.61 g/mol, XLogP of 5.38, 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-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 is sourced from PubChem (CID 157406400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).