N-[5-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide

C31H35N5O3 — CID 139755551

About N-[5-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide

N-[5-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide (PubChem CID 139755551) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[5-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide
• PubChem CID: 139755551
• Molecular Formula: C31H35N5O3
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• IUPAC Name: N-[5-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide
• SMILES: Cc1nc(-c2ccc(-c3ccc(CC(=O)Nc4ccc5c(c4)N(CCN(C)C)CCCO5)cc3)c(C)c2)no1
• InChI: InChI=1S/C31H35N5O3/c1-21-18-25(31-32-22(2)39-34-31)10-12-27(21)24-8-6-23(7-9-24)19-30(37)33-26-11-13-29-28(20-26)36(14-5-17-38-29)16-15-35(3)4/h6-13,18,20H,5,14-17,19H2,1-4H3,(H,33,37)
• InChIKey: NVPKRYLQCFUULB-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 83.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide?

The IUPAC name of N-[5-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide (CID 139755551) is N-[5-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide.

What is the SMILES notation for N-[5-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide?

The canonical SMILES for N-[5-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide is Cc1nc(-c2ccc(-c3ccc(CC(=O)Nc4ccc5c(c4)N(CCN(C)C)CCCO5)cc3)c(C)c2)no1.

What is the InChIKey of N-[5-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide?

The InChIKey is NVPKRYLQCFUULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-21-18-25(31-32-22(2)39-34-31)10-12-27(21)24-8-6-23(7-9-24)19-30(37)33-26-11-13-29-28(20-26)36(14-5-17-38-29)16-15-35(3)4/h6-13,18,20H,5,14-17,19H2,1-4H3,(H,33,37).

What are the key properties of N-[5-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide?

N-[5-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide has a molecular weight of 525.65 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]acetamide is sourced from PubChem (CID 139755551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).