7-[8-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-methoxyanilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one

C26H27N7O5 — CID 72694450

About 7-[8-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-methoxyanilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one

7-[8-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-methoxyanilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 72694450) has the molecular formula C26H27N7O5 and a molecular weight of 517.55 g/mol. Its IUPAC name is 7-[8-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-methoxyanilino]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-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-methoxyanilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one
• PubChem CID: 72694450
• Molecular Formula: C26H27N7O5
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.21
• IUPAC Name: 7-[8-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-methoxyanilino]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)ccc1N1CCOC(CO)C1
• InChI: InChI=1S/C26H27N7O5/c1-36-22-11-17(2-3-21(22)32-7-9-37-18(13-32)15-34)30-23-24-27-4-6-33(24)14-20(31-23)16-10-19-25(35)28-5-8-38-26(19)29-12-16/h2-4,6,10-12,14,18,34H,5,7-9,13,15H2,1H3,(H,28,35)(H,30,31)
• InChIKey: HGVLJICIGFABSW-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 135.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
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-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-methoxyanilino]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-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-methoxyanilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one (CID 72694450) is 7-[8-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-methoxyanilino]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-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-methoxyanilino]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-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-methoxyanilino]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)ccc1N1CCOC(CO)C1.

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

The InChIKey is HGVLJICIGFABSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O5/c1-36-22-11-17(2-3-21(22)32-7-9-37-18(13-32)15-34)30-23-24-27-4-6-33(24)14-20(31-23)16-10-19-25(35)28-5-8-38-26(19)29-12-16/h2-4,6,10-12,14,18,34H,5,7-9,13,15H2,1H3,(H,28,35)(H,30,31).

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

7-[8-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-methoxyanilino]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 517.55 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[8-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-methoxyanilino]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 72694450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).