2-(1-adamantyl)-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide

C30H35N3O2 — CID 22872966

About 2-(1-adamantyl)-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide

2-(1-adamantyl)-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide (PubChem CID 22872966) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide
• PubChem CID: 22872966
• Molecular Formula: C30H35N3O2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.27
• IUPAC Name: 2-(1-adamantyl)-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide
• SMILES: CC(C)N1C(=O)[C@H](NC(=O)CC23CC4CC(CC(C4)C2)C3)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C30H35N3O2/c1-19(2)33-25-11-7-6-10-24(25)27(23-8-4-3-5-9-23)32-28(29(33)35)31-26(34)18-30-15-20-12-21(16-30)14-22(13-20)17-30/h3-11,19-22,28H,12-18H2,1-2H3,(H,31,34)/t20?,21?,22?,28-,30?/m1/s1
• InChIKey: DGAYNNUSJRDBJU-KRCUYCIMSA-N
• XLogP: 5.33
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide?

The IUPAC name of 2-(1-adamantyl)-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide (CID 22872966) is 2-(1-adamantyl)-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide.

What is the SMILES notation for 2-(1-adamantyl)-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide?

The canonical SMILES for 2-(1-adamantyl)-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide is CC(C)N1C(=O)[C@H](NC(=O)CC23CC4CC(CC(C4)C2)C3)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of 2-(1-adamantyl)-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide?

The InChIKey is DGAYNNUSJRDBJU-KRCUYCIMSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-19(2)33-25-11-7-6-10-24(25)27(23-8-4-3-5-9-23)32-28(29(33)35)31-26(34)18-30-15-20-12-21(16-30)14-22(13-20)17-30/h3-11,19-22,28H,12-18H2,1-2H3,(H,31,34)/t20?,21?,22?,28-,30?/m1/s1.

What are the key properties of 2-(1-adamantyl)-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide?

2-(1-adamantyl)-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide has a molecular weight of 469.63 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 22872966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).