7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one

C28H30N8O4 — CID 72694449

About 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one

7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 72694449) has the molecular formula C28H30N8O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one.

Molecular Properties

• Compound Name: 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one
• PubChem CID: 72694449
• Molecular Formula: C28H30N8O4
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.24
• IUPAC Name: 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one
• SMILES: COc1cc(Nc2nc(-c3cnc4c(c3)C(=O)NCCO4)cn3ccnc23)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C28H30N8O4/c1-38-24-13-19(2-3-23(24)35-9-7-34(8-10-35)20-16-39-17-20)32-25-26-29-4-6-36(26)15-22(33-25)18-12-21-27(37)30-5-11-40-28(21)31-14-18/h2-4,6,12-15,20H,5,7-11,16-17H2,1H3,(H,30,37)(H,32,33)
• InChIKey: UNNZRJUZVUFAIH-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 118.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one?

The IUPAC name of 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one (CID 72694449) is 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one.

What is the SMILES notation for 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one?

The canonical SMILES for 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one is COc1cc(Nc2nc(-c3cnc4c(c3)C(=O)NCCO4)cn3ccnc23)ccc1N1CCN(C2COC2)CC1.

What is the InChIKey of 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one?

The InChIKey is UNNZRJUZVUFAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O4/c1-38-24-13-19(2-3-23(24)35-9-7-34(8-10-35)20-16-39-17-20)32-25-26-29-4-6-36(26)15-22(33-25)18-12-21-27(37)30-5-11-40-28(21)31-14-18/h2-4,6,12-15,20H,5,7-11,16-17H2,1H3,(H,30,37)(H,32,33).

What are the key properties of 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one?

7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one has a molecular weight of 542.60 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 72694449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).