2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole

C33H38Cl2N6O2 — CID 137460010

About 2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole

2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole (PubChem CID 137460010) has the molecular formula C33H38Cl2N6O2 and a molecular weight of 621.61 g/mol. Its IUPAC name is 2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
• PubChem CID: 137460010
• Molecular Formula: C33H38Cl2N6O2
• Molecular Weight: 621.61 g/mol
• Exact Mass: 620.24
• IUPAC Name: 2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
• SMILES: C[C@@H]1CCN(c2nc3cc(Cl)ccc3o2)CCN1.C[C@@H]1CCN(c2nc3cc(Cl)ccc3o2)CCN1Cc1ccccc1
• InChI: InChI=1S/C20H22ClN3O.C13H16ClN3O/c1-15-9-10-23(11-12-24(15)14-16-5-3-2-4-6-16)20-22-18-13-17(21)7-8-19(18)25-20;1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13/h2-8,13,15H,9-12,14H2,1H3;2-3,8-9,15H,4-7H2,1H3/t15-;9-/m11/s1
• InChIKey: AHEXDTRPMOTAIY-XEJUXCCESA-N
• XLogP: 7.25
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.61
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole?

The IUPAC name of 2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole (CID 137460010) is 2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole is C[C@@H]1CCN(c2nc3cc(Cl)ccc3o2)CCN1.C[C@@H]1CCN(c2nc3cc(Cl)ccc3o2)CCN1Cc1ccccc1.

What is the InChIKey of 2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole?

The InChIKey is AHEXDTRPMOTAIY-XEJUXCCESA-N. The full InChI is InChI=1S/C20H22ClN3O.C13H16ClN3O/c1-15-9-10-23(11-12-24(15)14-16-5-3-2-4-6-16)20-22-18-13-17(21)7-8-19(18)25-20;1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13/h2-8,13,15H,9-12,14H2,1H3;2-3,8-9,15H,4-7H2,1H3/t15-;9-/m11/s1.

What are the key properties of 2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole?

2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole has a molecular weight of 621.61 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 137460010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).