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

C28H22FN7O3 — CID 149483339

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

6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile (PubChem CID 149483339) has the molecular formula C28H22FN7O3 and a molecular weight of 523.53 g/mol. Its IUPAC name is 6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile
• PubChem CID: 149483339
• Molecular Formula: C28H22FN7O3
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.18
• IUPAC Name: 6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile
• SMILES: N#Cc1cnc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4cccc(F)c4CC3=O)o2)c(N2CCOCC2)c1
• InChI: InChI=1S/C28H22FN7O3/c29-21-8-4-7-19-20(21)14-23(37)26(32-24(19)18-5-2-1-3-6-18)33-28-35-34-27(39-28)25-22(13-17(15-30)16-31-25)36-9-11-38-12-10-36/h1-8,13,16,26H,9-12,14H2,(H,33,35)/t26-/m1/s1
• InChIKey: ZDROTPLTRQCHII-AREMUKBSSA-N
• XLogP: 3.38
• TPSA: 129.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile (CID 149483339) is 6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile is N#Cc1cnc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4cccc(F)c4CC3=O)o2)c(N2CCOCC2)c1.

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

The InChIKey is ZDROTPLTRQCHII-AREMUKBSSA-N. The full InChI is InChI=1S/C28H22FN7O3/c29-21-8-4-7-19-20(21)14-23(37)26(32-24(19)18-5-2-1-3-6-18)33-28-35-34-27(39-28)25-22(13-17(15-30)16-31-25)36-9-11-38-12-10-36/h1-8,13,16,26H,9-12,14H2,(H,33,35)/t26-/m1/s1.

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

6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile has a molecular weight of 523.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[(3S)-6-fluoro-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-morpholin-4-ylpyridine-3-carbonitrile is sourced from PubChem (CID 149483339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).