2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile

C30H27N7O3 — CID 147441119

About 2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile

2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile (PubChem CID 147441119) has the molecular formula C30H27N7O3 and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile
• PubChem CID: 147441119
• Molecular Formula: C30H27N7O3
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.22
• IUPAC Name: 2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile
• SMILES: CCc1nc(N2CCOCC2)c(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)cc1C#N
• InChI: InChI=1S/C30H27N7O3/c1-2-24-21(18-31)16-23(28(32-24)37-12-14-39-15-13-37)29-35-36-30(40-29)34-27-25(38)17-20-10-6-7-11-22(20)26(33-27)19-8-4-3-5-9-19/h3-11,16,27H,2,12-15,17H2,1H3,(H,34,36)/t27-/m1/s1
• InChIKey: DWFYQCVNSGAVEB-HHHXNRCGSA-N
• XLogP: 3.80
• TPSA: 129.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile?

The IUPAC name of 2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile (CID 147441119) is 2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile?

The canonical SMILES for 2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile is CCc1nc(N2CCOCC2)c(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)cc1C#N.

What is the InChIKey of 2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile?

The InChIKey is DWFYQCVNSGAVEB-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H27N7O3/c1-2-24-21(18-31)16-23(28(32-24)37-12-14-39-15-13-37)29-35-36-30(40-29)34-27-25(38)17-20-10-6-7-11-22(20)26(33-27)19-8-4-3-5-9-19/h3-11,16,27H,2,12-15,17H2,1H3,(H,34,36)/t27-/m1/s1.

What are the key properties of 2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile?

2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile has a molecular weight of 533.59 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-6-morpholin-4-yl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 147441119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).