ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate

C20H25N5O6 — CID 70873645

About ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate

ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate (PubChem CID 70873645) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate
• PubChem CID: 70873645
• Molecular Formula: C20H25N5O6
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.18
• IUPAC Name: ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2ccc(OC[C@H]3CCn4cc([N+](=O)[O-])nc4O3)cc2)CC1
• InChI: InChI=1S/C20H25N5O6/c1-2-29-20(26)23-11-9-22(10-12-23)15-3-5-16(6-4-15)30-14-17-7-8-24-13-18(25(27)28)21-19(24)31-17/h3-6,13,17H,2,7-12,14H2,1H3/t17-/m1/s1
• InChIKey: ICPYIMGRPYJVQE-QGZVFWFLSA-N
• XLogP: 2.30
• TPSA: 112.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', '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 ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate (CID 70873645) is ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(OC[C@H]3CCn4cc([N+](=O)[O-])nc4O3)cc2)CC1.

What is the InChIKey of ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate?

The InChIKey is ICPYIMGRPYJVQE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-2-29-20(26)23-11-9-22(10-12-23)15-3-5-16(6-4-15)30-14-17-7-8-24-13-18(25(27)28)21-19(24)31-17/h3-6,13,17H,2,7-12,14H2,1H3/t17-/m1/s1.

What are the key properties of ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate?

ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[[(7R)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 70873645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).