3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one;ethane

C29H29BrN6O3 — CID 142590861

About 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one;ethane

3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one;ethane (PubChem CID 142590861) has the molecular formula C29H29BrN6O3 and a molecular weight of 589.49 g/mol. Its IUPAC name is 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one;ethane.

Molecular Properties

• Compound Name: 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one;ethane
• PubChem CID: 142590861
• Molecular Formula: C29H29BrN6O3
• Molecular Weight: 589.49 g/mol
• Exact Mass: 588.15
• IUPAC Name: 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one;ethane
• SMILES: CC.O=C1Nc2ccccc2C(c2ccccc2)=CC1Nc1nnc(-c2ncc(Br)cc2N2CCOCC2)o1
• InChI: InChI=1S/C27H23BrN6O3.C2H6/c28-18-14-23(34-10-12-36-13-11-34)24(29-16-18)26-32-33-27(37-26)31-22-15-20(17-6-2-1-3-7-17)19-8-4-5-9-21(19)30-25(22)35;1-2/h1-9,14-16,22H,10-13H2,(H,30,35)(H,31,33);1-2H3
• InChIKey: VJKCRWUQWBXAIH-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 105.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.49
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one;ethane?

The IUPAC name of 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one;ethane (CID 142590861) is 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one;ethane.

What is the SMILES notation for 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one;ethane?

The canonical SMILES for 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one;ethane is CC.O=C1Nc2ccccc2C(c2ccccc2)=CC1Nc1nnc(-c2ncc(Br)cc2N2CCOCC2)o1.

What is the InChIKey of 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one;ethane?

The InChIKey is VJKCRWUQWBXAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN6O3.C2H6/c28-18-14-23(34-10-12-36-13-11-34)24(29-16-18)26-32-33-27(37-26)31-22-15-20(17-6-2-1-3-7-17)19-8-4-5-9-21(19)30-25(22)35;1-2/h1-9,14-16,22H,10-13H2,(H,30,35)(H,31,33);1-2H3.

What are the key properties of 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one;ethane?

3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one;ethane has a molecular weight of 589.49 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(5-bromo-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1-benzazepin-2-one;ethane is sourced from PubChem (CID 142590861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).