3-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide

C32H30N6O4 — CID 158681469

About 3-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide

3-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide (PubChem CID 158681469) has the molecular formula C32H30N6O4 and a molecular weight of 562.63 g/mol. Its IUPAC name is 3-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
• PubChem CID: 158681469
• Molecular Formula: C32H30N6O4
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.23
• IUPAC Name: 3-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
• SMILES: CN1C(=O)C(NC(=O)C2=NC(Cc3ccccc3)N=N2)COc2ccc(CCC(=O)Cc3ccc4c(c3)CN=C4)cc21
• InChI: InChI=1S/C32H30N6O4/c1-38-27-15-21(8-11-25(39)14-22-7-10-23-17-33-18-24(23)13-22)9-12-28(27)42-19-26(32(38)41)34-31(40)30-35-29(36-37-30)16-20-5-3-2-4-6-20/h2-7,9-10,12-13,15,17,26,29H,8,11,14,16,18-19H2,1H3,(H,34,40)
• InChIKey: ZUXPKVOLDYRTBA-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 125.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide?

The IUPAC name of 3-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide (CID 158681469) is 3-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide.

What is the SMILES notation for 3-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide?

The canonical SMILES for 3-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide is CN1C(=O)C(NC(=O)C2=NC(Cc3ccccc3)N=N2)COc2ccc(CCC(=O)Cc3ccc4c(c3)CN=C4)cc21.

What is the InChIKey of 3-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide?

The InChIKey is ZUXPKVOLDYRTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O4/c1-38-27-15-21(8-11-25(39)14-22-7-10-23-17-33-18-24(23)13-22)9-12-28(27)42-19-26(32(38)41)34-31(40)30-35-29(36-37-30)16-20-5-3-2-4-6-20/h2-7,9-10,12-13,15,17,26,29H,8,11,14,16,18-19H2,1H3,(H,34,40).

What are the key properties of 3-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide?

3-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide has a molecular weight of 562.63 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-N-[7-[4-(3H-isoindol-5-yl)-3-oxobutyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 158681469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).