2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide

C26H32ClN3O2 — CID 3546223

About 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide

2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide (PubChem CID 3546223) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide
• PubChem CID: 3546223
• Molecular Formula: C26H32ClN3O2
• Molecular Weight: 454.01 g/mol
• Exact Mass: 453.22
• IUPAC Name: 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide
• SMILES: CCC(C)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)NCCC(C)C)C1=O
• InChI: InChI=1S/C26H32ClN3O2/c1-5-18(4)24-26(32)30(16-23(31)28-14-13-17(2)3)22-12-11-20(27)15-21(22)25(29-24)19-9-7-6-8-10-19/h6-12,15,17-18,24H,5,13-14,16H2,1-4H3,(H,28,31)
• InChIKey: VIMUGJYVYVETOE-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.01
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide?

The IUPAC name of 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide (CID 3546223) is 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide.

What is the SMILES notation for 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide?

The canonical SMILES for 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide is CCC(C)C1N=C(c2ccccc2)c2cc(Cl)ccc2N(CC(=O)NCCC(C)C)C1=O.

What is the InChIKey of 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide?

The InChIKey is VIMUGJYVYVETOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c1-5-18(4)24-26(32)30(16-23(31)28-14-13-17(2)3)22-12-11-20(27)15-21(22)25(29-24)19-9-7-6-8-10-19/h6-12,15,17-18,24H,5,13-14,16H2,1-4H3,(H,28,31).

What are the key properties of 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide?

2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide has a molecular weight of 454.01 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 3546223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).