(3S)-3-[[5-[6-methyl-2-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C29H28N6O3 — CID 153125318

About (3S)-3-[[5-[6-methyl-2-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-[6-methyl-2-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 153125318) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is (3S)-3-[[5-[6-methyl-2-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-[6-methyl-2-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 153125318
• Molecular Formula: C29H28N6O3
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.22
• IUPAC Name: (3S)-3-[[5-[6-methyl-2-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: Cc1ccc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(N2CCOC[C@H]2C)n1
• InChI: InChI=1S/C29H28N6O3/c1-18-12-13-23(27(30-18)35-14-15-37-17-19(35)2)28-33-34-29(38-28)32-26-24(36)16-21-10-6-7-11-22(21)25(31-26)20-8-4-3-5-9-20/h3-13,19,26H,14-17H2,1-2H3,(H,32,34)/t19-,26-/m1/s1
• InChIKey: VVRJUUIQBKBKTI-NIYFSFCBSA-N
• XLogP: 4.07
• TPSA: 105.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[6-methyl-2-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The IUPAC name of (3S)-3-[[5-[6-methyl-2-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 153125318) is (3S)-3-[[5-[6-methyl-2-[(3R)-3-methylmorpholin-4-yl]-3-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-[6-methyl-2-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for (3S)-3-[[5-[6-methyl-2-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is Cc1ccc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)c(N2CCOC[C@H]2C)n1.

What is the InChIKey of (3S)-3-[[5-[6-methyl-2-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is VVRJUUIQBKBKTI-NIYFSFCBSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-18-12-13-23(27(30-18)35-14-15-37-17-19(35)2)28-33-34-29(38-28)32-26-24(36)16-21-10-6-7-11-22(21)25(31-26)20-8-4-3-5-9-20/h3-13,19,26H,14-17H2,1-2H3,(H,32,34)/t19-,26-/m1/s1.

What are the key properties of (3S)-3-[[5-[6-methyl-2-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

(3S)-3-[[5-[6-methyl-2-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 508.58 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[6-methyl-2-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 153125318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).