1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

C35H43FN8O4 — CID 71666733

About 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 71666733) has the molecular formula C35H43FN8O4 and a molecular weight of 658.78 g/mol. Its IUPAC name is 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
• PubChem CID: 71666733
• Molecular Formula: C35H43FN8O4
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.34
• IUPAC Name: 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
• SMILES: CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCN(C)CC5)cc4)c(F)c3)c2C1=O
• InChI: InChI=1S/C35H43FN8O4/c1-5-42-21-35(2,3)48-31-29(32(42)45)30(39-33(40-31)44-19-25-11-12-26(20-44)47-25)22-6-13-28(27(36)18-22)38-34(46)37-23-7-9-24(10-8-23)43-16-14-41(4)15-17-43/h6-10,13,18,25-26H,5,11-12,14-17,19-21H2,1-4H3,(H2,37,38,46)
• InChIKey: JLINLOWUBSVJDQ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 115.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?

The IUPAC name of 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 71666733) is 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

What is the SMILES notation for 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?

The canonical SMILES for 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCN(C)CC5)cc4)c(F)c3)c2C1=O.

What is the InChIKey of 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?

The InChIKey is JLINLOWUBSVJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN8O4/c1-5-42-21-35(2,3)48-31-29(32(42)45)30(39-33(40-31)44-19-25-11-12-26(20-44)47-25)22-6-13-28(27(36)18-22)38-34(46)37-23-7-9-24(10-8-23)43-16-14-41(4)15-17-43/h6-10,13,18,25-26H,5,11-12,14-17,19-21H2,1-4H3,(H2,37,38,46).

What are the key properties of 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?

1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 658.78 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-ethyl-8,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 71666733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).