(3S)-3-[[5-[2-(2-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C31H25FN6O3S — CID 147954521

About (3S)-3-[[5-[2-(2-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-[2-(2-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 147954521) has the molecular formula C31H25FN6O3S and a molecular weight of 580.65 g/mol. Its IUPAC name is (3S)-3-[[5-[2-(2-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-[2-(2-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 147954521
• Molecular Formula: C31H25FN6O3S
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.17
• IUPAC Name: (3S)-3-[[5-[2-(2-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(-c3ccccc3F)sc2N2CCOCC2)o1
• InChI: InChI=1S/C31H25FN6O3S/c32-23-13-7-6-12-22(23)29-34-26(30(42-29)38-14-16-40-17-15-38)28-36-37-31(41-28)35-27-24(39)18-20-10-4-5-11-21(20)25(33-27)19-8-2-1-3-9-19/h1-13,27H,14-18H2,(H,35,37)/t27-/m1/s1
• InChIKey: IOGQIISYCKXEHV-HHHXNRCGSA-N
• XLogP: 5.24
• TPSA: 105.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[2-(2-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The IUPAC name of (3S)-3-[[5-[2-(2-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 147954521) is (3S)-3-[[5-[2-(2-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-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-[2-(2-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for (3S)-3-[[5-[2-(2-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2nc(-c3ccccc3F)sc2N2CCOCC2)o1.

What is the InChIKey of (3S)-3-[[5-[2-(2-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is IOGQIISYCKXEHV-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H25FN6O3S/c32-23-13-7-6-12-22(23)29-34-26(30(42-29)38-14-16-40-17-15-38)28-36-37-31(41-28)35-27-24(39)18-20-10-4-5-11-21(20)25(33-27)19-8-2-1-3-9-19/h1-13,27H,14-18H2,(H,35,37)/t27-/m1/s1.

What are the key properties of (3S)-3-[[5-[2-(2-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

(3S)-3-[[5-[2-(2-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 580.65 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[2-(2-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 147954521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).