2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-sulfonamide

C27H34N6O4S — CID 59586338

About 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-sulfonamide

2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-sulfonamide (PubChem CID 59586338) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-sulfonamide
• PubChem CID: 59586338
• Molecular Formula: C27H34N6O4S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.24
• IUPAC Name: 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-sulfonamide
• SMILES: CN(CCO)S(=O)(=O)c1cc(-c2ccc3c(c2)CN(c2ncnc4c2CC(C)(C)CC4)CCO3)cnc1N
• InChI: InChI=1S/C27H34N6O4S/c1-27(2)7-6-22-21(14-27)26(31-17-30-22)33-9-11-37-23-5-4-18(12-20(23)16-33)19-13-24(25(28)29-15-19)38(35,36)32(3)8-10-34/h4-5,12-13,15,17,34H,6-11,14,16H2,1-3H3,(H2,28,29)
• InChIKey: PSKWYDNCBHGJIE-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 134.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-sulfonamide (CID 59586338) is 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-sulfonamide.

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

The canonical SMILES for 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-sulfonamide is CN(CCO)S(=O)(=O)c1cc(-c2ccc3c(c2)CN(c2ncnc4c2CC(C)(C)CC4)CCO3)cnc1N.

What is the InChIKey of 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-sulfonamide?

The InChIKey is PSKWYDNCBHGJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-27(2)7-6-22-21(14-27)26(31-17-30-22)33-9-11-37-23-5-4-18(12-20(23)16-33)19-13-24(25(28)29-15-19)38(35,36)32(3)8-10-34/h4-5,12-13,15,17,34H,6-11,14,16H2,1-3H3,(H2,28,29).

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

2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-sulfonamide has a molecular weight of 538.67 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[4-(6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 59586338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).