N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-N-phenylacetamide

C36H38N6O2 — CID 67652865

About N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-N-phenylacetamide

N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-N-phenylacetamide (PubChem CID 67652865) has the molecular formula C36H38N6O2 and a molecular weight of 586.74 g/mol. Its IUPAC name is N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-N-phenylacetamide
• PubChem CID: 67652865
• Molecular Formula: C36H38N6O2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.31
• IUPAC Name: N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-N-phenylacetamide
• SMILES: CC(=O)N(Cc1nc2c(c(N3CCOc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4C3)n1)CC(C)(C)CC2)c1ccccc1
• InChI: InChI=1S/C36H38N6O2/c1-23-37-31-12-10-26(19-32(31)38-23)25-11-13-33-27(18-25)21-41(16-17-44-33)35-29-20-36(3,4)15-14-30(29)39-34(40-35)22-42(24(2)43)28-8-6-5-7-9-28/h5-13,18-19H,14-17,20-22H2,1-4H3,(H,37,38)
• InChIKey: DBSWVEMMVZBSDM-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-N-phenylacetamide?

The IUPAC name of N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-N-phenylacetamide (CID 67652865) is N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-N-phenylacetamide.

What is the SMILES notation for N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-N-phenylacetamide?

The canonical SMILES for N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-N-phenylacetamide is CC(=O)N(Cc1nc2c(c(N3CCOc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4C3)n1)CC(C)(C)CC2)c1ccccc1.

What is the InChIKey of N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-N-phenylacetamide?

The InChIKey is DBSWVEMMVZBSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O2/c1-23-37-31-12-10-26(19-32(31)38-23)25-11-13-33-27(18-25)21-41(16-17-44-33)35-29-20-36(3,4)15-14-30(29)39-34(40-35)22-42(24(2)43)28-8-6-5-7-9-28/h5-13,18-19H,14-17,20-22H2,1-4H3,(H,37,38).

What are the key properties of N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-N-phenylacetamide?

N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-N-phenylacetamide has a molecular weight of 586.74 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-N-phenylacetamide is sourced from PubChem (CID 67652865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).