6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione

C21H28N4O3 — CID 56871206

About 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione

6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 56871206) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

• Compound Name: 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• PubChem CID: 56871206
• Molecular Formula: C21H28N4O3
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.22
• IUPAC Name: 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• SMILES: CC(C)C1CN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CCCN1CC1CC1
• InChI: InChI=1S/C21H28N4O3/c1-13(2)18-12-25(9-3-8-24(18)11-14-4-5-14)21(28)15-6-7-16-17(10-15)23-20(27)19(26)22-16/h6-7,10,13-14,18H,3-5,8-9,11-12H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: LEBKRZNYKKKOOI-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?

The IUPAC name of 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione (CID 56871206) is 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione.

What is the SMILES notation for 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?

The canonical SMILES for 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione is CC(C)C1CN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CCCN1CC1CC1.

What is the InChIKey of 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?

The InChIKey is LEBKRZNYKKKOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-13(2)18-12-25(9-3-8-24(18)11-14-4-5-14)21(28)15-6-7-16-17(10-15)23-20(27)19(26)22-16/h6-7,10,13-14,18H,3-5,8-9,11-12H2,1-2H3,(H,22,26)(H,23,27).

What are the key properties of 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?

6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 384.48 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 56871206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).