N-[(3R)-1-[[2-bromo-4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

C30H33BrN4O3 — CID 70190760

About N-[(3R)-1-[[2-bromo-4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

N-[(3R)-1-[[2-bromo-4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (PubChem CID 70190760) has the molecular formula C30H33BrN4O3 and a molecular weight of 577.52 g/mol. Its IUPAC name is N-[(3R)-1-[[2-bromo-4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[[2-bromo-4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
• PubChem CID: 70190760
• Molecular Formula: C30H33BrN4O3
• Molecular Weight: 577.52 g/mol
• Exact Mass: 576.17
• IUPAC Name: N-[(3R)-1-[[2-bromo-4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
• SMILES: CCCC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3CNC(=O)NC)cc2Br)C1=O
• InChI: InChI=1S/C30H33BrN4O3/c1-3-8-28(36)34-26-16-15-20-9-5-7-12-27(20)35(29(26)37)19-23-14-13-21(17-25(23)31)24-11-6-4-10-22(24)18-33-30(38)32-2/h4-7,9-14,17,26H,3,8,15-16,18-19H2,1-2H3,(H,34,36)(H2,32,33,38)/t26-/m1/s1
• InChIKey: JEMZEAQSXWMNCE-AREMUKBSSA-N
• XLogP: 5.31
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[2-bromo-4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?

The IUPAC name of N-[(3R)-1-[[2-bromo-4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (CID 70190760) is N-[(3R)-1-[[2-bromo-4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

What is the SMILES notation for N-[(3R)-1-[[2-bromo-4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?

The canonical SMILES for N-[(3R)-1-[[2-bromo-4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is CCCC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3CNC(=O)NC)cc2Br)C1=O.

What is the InChIKey of N-[(3R)-1-[[2-bromo-4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?

The InChIKey is JEMZEAQSXWMNCE-AREMUKBSSA-N. The full InChI is InChI=1S/C30H33BrN4O3/c1-3-8-28(36)34-26-16-15-20-9-5-7-12-27(20)35(29(26)37)19-23-14-13-21(17-25(23)31)24-11-6-4-10-22(24)18-33-30(38)32-2/h4-7,9-14,17,26H,3,8,15-16,18-19H2,1-2H3,(H,34,36)(H2,32,33,38)/t26-/m1/s1.

What are the key properties of N-[(3R)-1-[[2-bromo-4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?

N-[(3R)-1-[[2-bromo-4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide has a molecular weight of 577.52 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[[2-bromo-4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is sourced from PubChem (CID 70190760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).