(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

C32H24F2N6O2 — CID 159302688

About (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

(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 (PubChem CID 159302688) has the molecular formula C32H24F2N6O2 and a molecular weight of 562.58 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159302688
• Molecular Formula: C32H24F2N6O2
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.19
• IUPAC Name: (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
• SMILES: O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Cc1nnc(-c2ncc(C(F)F)cc2-c2cnc(C3CC3)nc2)o1
• InChI: InChI=1S/C32H24F2N6O2/c33-30(34)21-12-24(22-16-36-31(37-17-22)19-10-11-19)29(35-15-21)32-40-39-27(42-32)14-25-26(41)13-20-8-4-5-9-23(20)28(38-25)18-6-2-1-3-7-18/h1-9,12,15-17,19,25,30H,10-11,13-14H2/t25-/m1/s1
• InChIKey: LBNMGKPNJMWCJZ-RUZDIDTESA-N
• XLogP: 5.98
• TPSA: 107.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Cc1nnc(-c2ncc(C(F)F)cc2-c2cnc(C3CC3)nc2)o1.

What is the InChIKey of (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?

The InChIKey is LBNMGKPNJMWCJZ-RUZDIDTESA-N. The full InChI is InChI=1S/C32H24F2N6O2/c33-30(34)21-12-24(22-16-36-31(37-17-22)19-10-11-19)29(35-15-21)32-40-39-27(42-32)14-25-26(41)13-20-8-4-5-9-23(20)28(38-25)18-6-2-1-3-7-18/h1-9,12,15-17,19,25,30H,10-11,13-14H2/t25-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 562.58 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159302688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).