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

C32H38ClN5O3 — CID 67725884

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

N-tert-butyl-2-[8-chloro-3-[[3-(dimethylamino)phenyl]carbamoylamino]-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (PubChem CID 67725884) has the molecular formula C32H38ClN5O3 and a molecular weight of 576.14 g/mol. Its IUPAC name is N-tert-butyl-2-[8-chloro-3-[[3-(dimethylamino)phenyl]carbamoylamino]-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[8-chloro-3-[[3-(dimethylamino)phenyl]carbamoylamino]-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
• PubChem CID: 67725884
• Molecular Formula: C32H38ClN5O3
• Molecular Weight: 576.14 g/mol
• Exact Mass: 575.27
• IUPAC Name: N-tert-butyl-2-[8-chloro-3-[[3-(dimethylamino)phenyl]carbamoylamino]-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
• SMILES: Cc1ccc(C2CC(NC(=O)Nc3cccc(N(C)C)c3)C(=O)N(CC(=O)NC(C)(C)C)c3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C32H38ClN5O3/c1-20-10-12-21(13-11-20)26-18-27(35-31(41)34-23-8-7-9-24(17-23)37(5)6)30(40)38(19-29(39)36-32(2,3)4)28-16-22(33)14-15-25(26)28/h7-17,26-27H,18-19H2,1-6H3,(H,36,39)(H2,34,35,41)
• InChIKey: QHBLUZZGVMGHEA-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.14
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-2-[8-chloro-3-[[3-(dimethylamino)phenyl]carbamoylamino]-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide (CID 67725884) is N-tert-butyl-2-[8-chloro-3-[[3-(dimethylamino)phenyl]carbamoylamino]-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide.

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

The canonical SMILES for N-tert-butyl-2-[8-chloro-3-[[3-(dimethylamino)phenyl]carbamoylamino]-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is Cc1ccc(C2CC(NC(=O)Nc3cccc(N(C)C)c3)C(=O)N(CC(=O)NC(C)(C)C)c3cc(Cl)ccc32)cc1.

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

The InChIKey is QHBLUZZGVMGHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O3/c1-20-10-12-21(13-11-20)26-18-27(35-31(41)34-23-8-7-9-24(17-23)37(5)6)30(40)38(19-29(39)36-32(2,3)4)28-16-22(33)14-15-25(26)28/h7-17,26-27H,18-19H2,1-6H3,(H,36,39)(H2,34,35,41).

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

N-tert-butyl-2-[8-chloro-3-[[3-(dimethylamino)phenyl]carbamoylamino]-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide has a molecular weight of 576.14 g/mol, XLogP of 5.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[8-chloro-3-[[3-(dimethylamino)phenyl]carbamoylamino]-5-(4-methylphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide is sourced from PubChem (CID 67725884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).