N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

C30H33ClN4O3 — CID 67726362

About N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide

N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (PubChem CID 67726362) has the molecular formula C30H33ClN4O3 and a molecular weight of 533.07 g/mol. Its IUPAC name is N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
• PubChem CID: 67726362
• Molecular Formula: C30H33ClN4O3
• Molecular Weight: 533.07 g/mol
• Exact Mass: 532.22
• IUPAC Name: N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
• SMILES: Cc1cccc(NC(=O)NC2CC(c3ccccc3)c3ccc(Cl)cc3N(CC(=O)NC(C)(C)C)C2=O)c1
• InChI: InChI=1S/C30H33ClN4O3/c1-19-9-8-12-22(15-19)32-29(38)33-25-17-24(20-10-6-5-7-11-20)23-14-13-21(31)16-26(23)35(28(25)37)18-27(36)34-30(2,3)4/h5-16,24-25H,17-18H2,1-4H3,(H,34,36)(H2,32,33,38)
• InChIKey: LELNTLJWZMEZRB-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.07
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?

The IUPAC name of N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (CID 67726362) is N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

What is the SMILES notation for N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?

The canonical SMILES for N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is Cc1cccc(NC(=O)NC2CC(c3ccccc3)c3ccc(Cl)cc3N(CC(=O)NC(C)(C)C)C2=O)c1.

What is the InChIKey of N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?

The InChIKey is LELNTLJWZMEZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O3/c1-19-9-8-12-22(15-19)32-29(38)33-25-17-24(20-10-6-5-7-11-20)23-14-13-21(31)16-26(23)35(28(25)37)18-27(36)34-30(2,3)4/h5-16,24-25H,17-18H2,1-4H3,(H,34,36)(H2,32,33,38).

What are the key properties of N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide?

N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide has a molecular weight of 533.07 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 67726362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).