7-[8-(3-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one;N-(3-methoxy-4-morpholin-4-ylphenyl)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)imidazo[1,2-a]pyrazin-8-amine

C52H54N12O7 — CID 158037185

About 7-[8-(3-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one;N-(3-methoxy-4-morpholin-4-ylphenyl)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)imidazo[1,2-a]pyrazin-8-amine

7-[8-(3-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one;N-(3-methoxy-4-morpholin-4-ylphenyl)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)imidazo[1,2-a]pyrazin-8-amine (PubChem CID 158037185) has the molecular formula C52H54N12O7 and a molecular weight of 959.08 g/mol. Its IUPAC name is 7-[8-(3-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one;N-(3-methoxy-4-morpholin-4-ylphenyl)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)imidazo[1,2-a]pyrazin-8-amine.

Molecular Properties

• Compound Name: 7-[8-(3-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one;N-(3-methoxy-4-morpholin-4-ylphenyl)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)imidazo[1,2-a]pyrazin-8-amine
• PubChem CID: 158037185
• Molecular Formula: C52H54N12O7
• Molecular Weight: 959.08 g/mol
• Exact Mass: 958.42
• IUPAC Name: 7-[8-(3-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one;N-(3-methoxy-4-morpholin-4-ylphenyl)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)imidazo[1,2-a]pyrazin-8-amine
• SMILES: COc1cc(Nc2nc(-c3ccc4c(c3)C(=O)NCCO4)cn3ccnc23)ccc1N1CCOCC1.COc1cc(Nc2nc(-c3ccc4c(c3)CNCCO4)cn3ccnc23)ccc1N1CCOCC1
• InChI: InChI=1S/C26H26N6O4.C26H28N6O3/c1-34-23-15-18(3-4-21(23)31-9-12-35-13-10-31)29-24-25-27-6-8-32(25)16-20(30-24)17-2-5-22-19(14-17)26(33)28-7-11-36-22;1-33-24-15-20(3-4-22(24)31-9-12-34-13-10-31)29-25-26-28-6-8-32(26)17-21(30-25)18-2-5-23-19(14-18)16-27-7-11-35-23/h2-6,8,14-16H,7,9-13H2,1H3,(H,28,33)(H,29,30);2-6,8,14-15,17,27H,7,9-13,16H2,1H3,(H,29,30)
• InChIKey: FHWZKAFJFLBCEW-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 187.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.08
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one;N-(3-methoxy-4-morpholin-4-ylphenyl)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)imidazo[1,2-a]pyrazin-8-amine?

The IUPAC name of 7-[8-(3-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one;N-(3-methoxy-4-morpholin-4-ylphenyl)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)imidazo[1,2-a]pyrazin-8-amine (CID 158037185) is 7-[8-(3-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one;N-(3-methoxy-4-morpholin-4-ylphenyl)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)imidazo[1,2-a]pyrazin-8-amine.

What is the SMILES notation for 7-[8-(3-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one;N-(3-methoxy-4-morpholin-4-ylphenyl)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)imidazo[1,2-a]pyrazin-8-amine?

The canonical SMILES for 7-[8-(3-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one;N-(3-methoxy-4-morpholin-4-ylphenyl)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)imidazo[1,2-a]pyrazin-8-amine is COc1cc(Nc2nc(-c3ccc4c(c3)C(=O)NCCO4)cn3ccnc23)ccc1N1CCOCC1.COc1cc(Nc2nc(-c3ccc4c(c3)CNCCO4)cn3ccnc23)ccc1N1CCOCC1.

What is the InChIKey of 7-[8-(3-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one;N-(3-methoxy-4-morpholin-4-ylphenyl)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)imidazo[1,2-a]pyrazin-8-amine?

The InChIKey is FHWZKAFJFLBCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4.C26H28N6O3/c1-34-23-15-18(3-4-21(23)31-9-12-35-13-10-31)29-24-25-27-6-8-32(25)16-20(30-24)17-2-5-22-19(14-17)26(33)28-7-11-36-22;1-33-24-15-20(3-4-22(24)31-9-12-34-13-10-31)29-25-26-28-6-8-32(26)17-21(30-25)18-2-5-23-19(14-18)16-27-7-11-35-23/h2-6,8,14-16H,7,9-13H2,1H3,(H,28,33)(H,29,30);2-6,8,14-15,17,27H,7,9-13,16H2,1H3,(H,29,30).

What are the key properties of 7-[8-(3-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one;N-(3-methoxy-4-morpholin-4-ylphenyl)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)imidazo[1,2-a]pyrazin-8-amine?

7-[8-(3-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one;N-(3-methoxy-4-morpholin-4-ylphenyl)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)imidazo[1,2-a]pyrazin-8-amine has a molecular weight of 959.08 g/mol, XLogP of 6.57, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[8-(3-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one;N-(3-methoxy-4-morpholin-4-ylphenyl)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)imidazo[1,2-a]pyrazin-8-amine is sourced from PubChem (CID 158037185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).