N-(3-ethylphenyl)-2-[1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide

C29H30N4O4 — CID 157462596

About N-(3-ethylphenyl)-2-[1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide

N-(3-ethylphenyl)-2-[1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide (PubChem CID 157462596) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-[1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-ethylphenyl)-2-[1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide
• PubChem CID: 157462596
• Molecular Formula: C29H30N4O4
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.23
• IUPAC Name: N-(3-ethylphenyl)-2-[1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide
• SMILES: CCc1cccc(NC(=O)CC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)O)C2=O)c1
• InChI: InChI=1S/C29H30N4O4/c1-4-19-10-9-11-20(16-19)31-26(35)17-23-28(36)33(18-25(34)29(2,3)37)24-14-6-5-12-21(24)27(32-23)22-13-7-8-15-30-22/h5-16,23,37H,4,17-18H2,1-3H3,(H,31,35)
• InChIKey: WANRKLHFCREBLT-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 111.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-[1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide?

The IUPAC name of N-(3-ethylphenyl)-2-[1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide (CID 157462596) is N-(3-ethylphenyl)-2-[1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide.

What is the SMILES notation for N-(3-ethylphenyl)-2-[1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide?

The canonical SMILES for N-(3-ethylphenyl)-2-[1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide is CCc1cccc(NC(=O)CC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)O)C2=O)c1.

What is the InChIKey of N-(3-ethylphenyl)-2-[1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide?

The InChIKey is WANRKLHFCREBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-4-19-10-9-11-20(16-19)31-26(35)17-23-28(36)33(18-25(34)29(2,3)37)24-14-6-5-12-21(24)27(32-23)22-13-7-8-15-30-22/h5-16,23,37H,4,17-18H2,1-3H3,(H,31,35).

What are the key properties of N-(3-ethylphenyl)-2-[1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide?

N-(3-ethylphenyl)-2-[1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide has a molecular weight of 498.58 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethylphenyl)-2-[1-(3-hydroxy-3-methyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 157462596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).