(3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C29H23F3N6O3 — CID 149340412

About (3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 149340412) has the molecular formula C29H23F3N6O3 and a molecular weight of 560.54 g/mol. Its IUPAC name is (3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 149340412
• Molecular Formula: C29H23F3N6O3
• Molecular Weight: 560.54 g/mol
• Exact Mass: 560.18
• IUPAC Name: (3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOC3CC32)o1
• InChI: InChI=1S/C29H23F3N6O3/c30-29(31,32)18-13-21(38-10-11-40-23-14-20(23)38)25(33-15-18)27-36-37-28(41-27)35-26-22(39)12-17-8-4-5-9-19(17)24(34-26)16-6-2-1-3-7-16/h1-9,13,15,20,23,26H,10-12,14H2,(H,35,37)/t20?,23?,26-/m1/s1
• InChIKey: YEBJIAPIIMGZBS-UEFMTQSISA-N
• XLogP: 4.53
• TPSA: 105.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.54
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The IUPAC name of (3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 149340412) is (3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-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-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for (3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOC3CC32)o1.

What is the InChIKey of (3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is YEBJIAPIIMGZBS-UEFMTQSISA-N. The full InChI is InChI=1S/C29H23F3N6O3/c30-29(31,32)18-13-21(38-10-11-40-23-14-20(23)38)25(33-15-18)27-36-37-28(41-27)35-26-22(39)12-17-8-4-5-9-19(17)24(34-26)16-6-2-1-3-7-16/h1-9,13,15,20,23,26H,10-12,14H2,(H,35,37)/t20?,23?,26-/m1/s1.

What are the key properties of (3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

(3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 560.54 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[3-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 149340412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).