1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-nitro-1,5-dihydropyrrolo[2,3-b]azepin-3-yl)ethane-1,2-dione

C22H21N5O5 — CID 142081962

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-nitro-1,5-dihydropyrrolo[2,3-b]azepin-3-yl)ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-nitro-1,5-dihydropyrrolo[2,3-b]azepin-3-yl)ethane-1,2-dione (PubChem CID 142081962) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-nitro-1,5-dihydropyrrolo[2,3-b]azepin-3-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-nitro-1,5-dihydropyrrolo[2,3-b]azepin-3-yl)ethane-1,2-dione
• PubChem CID: 142081962
• Molecular Formula: C22H21N5O5
• Molecular Weight: 435.44 g/mol
• Exact Mass: 435.15
• IUPAC Name: 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-nitro-1,5-dihydropyrrolo[2,3-b]azepin-3-yl)ethane-1,2-dione
• SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c1=C([N+](=O)[O-])CC=CN=2
• InChI: InChI=1S/C22H21N5O5/c1-14-13-25(21(29)15-6-3-2-4-7-15)10-11-26(14)22(30)19(28)16-12-24-20-18(16)17(27(31)32)8-5-9-23-20/h2-7,9,12,14H,8,10-11,13H2,1H3,(H,23,24)/t14-/m1/s1
• InChIKey: CQFPOZTUXRYIIS-CQSZACIVSA-N
• XLogP: 0.49
• TPSA: 128.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.44
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-nitro-1,5-dihydropyrrolo[2,3-b]azepin-3-yl)ethane-1,2-dione?

The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-nitro-1,5-dihydropyrrolo[2,3-b]azepin-3-yl)ethane-1,2-dione (CID 142081962) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-nitro-1,5-dihydropyrrolo[2,3-b]azepin-3-yl)ethane-1,2-dione.

What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-nitro-1,5-dihydropyrrolo[2,3-b]azepin-3-yl)ethane-1,2-dione?

The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-nitro-1,5-dihydropyrrolo[2,3-b]azepin-3-yl)ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c1=C([N+](=O)[O-])CC=CN=2.

What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-nitro-1,5-dihydropyrrolo[2,3-b]azepin-3-yl)ethane-1,2-dione?

The InChIKey is CQFPOZTUXRYIIS-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-14-13-25(21(29)15-6-3-2-4-7-15)10-11-26(14)22(30)19(28)16-12-24-20-18(16)17(27(31)32)8-5-9-23-20/h2-7,9,12,14H,8,10-11,13H2,1H3,(H,23,24)/t14-/m1/s1.

What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-nitro-1,5-dihydropyrrolo[2,3-b]azepin-3-yl)ethane-1,2-dione?

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-nitro-1,5-dihydropyrrolo[2,3-b]azepin-3-yl)ethane-1,2-dione has a molecular weight of 435.44 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-nitro-1,5-dihydropyrrolo[2,3-b]azepin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 142081962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).