2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide

C17H16N4O4 — CID 122131496

About 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide (PubChem CID 122131496) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide
• PubChem CID: 122131496
• Molecular Formula: C17H16N4O4
• Molecular Weight: 340.34 g/mol
• Exact Mass: 340.12
• IUPAC Name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide
• SMILES: COc1ccc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)cn1
• InChI: InChI=1S/C17H16N4O4/c1-25-15-7-6-10(9-18-15)19-14(22)8-13-17(24)20-12-5-3-2-4-11(12)16(23)21-13/h2-7,9,13H,8H2,1H3,(H,19,22)(H,20,24)(H,21,23)/t13-/m0/s1
• InChIKey: QVMWNBXSCJAJNJ-ZDUSSCGKSA-N
• XLogP: 1.17
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.34
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide?

The IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide (CID 122131496) is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide.

What is the SMILES notation for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide?

The canonical SMILES for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide is COc1ccc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)cn1.

What is the InChIKey of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide?

The InChIKey is QVMWNBXSCJAJNJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-25-15-7-6-10(9-18-15)19-14(22)8-13-17(24)20-12-5-3-2-4-11(12)16(23)21-13/h2-7,9,13H,8H2,1H3,(H,19,22)(H,20,24)(H,21,23)/t13-/m0/s1.

What are the key properties of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide?

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide has a molecular weight of 340.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide is sourced from PubChem (CID 122131496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).