1-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-[4-[6-ethyl-4-[3-fluoro-4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]pyrazin-4-ium-2-yl]urea

C53H60F2N15O9+ — CID 123629782

About 1-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-[4-[6-ethyl-4-[3-fluoro-4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]pyrazin-4-ium-2-yl]urea

1-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-[4-[6-ethyl-4-[3-fluoro-4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]pyrazin-4-ium-2-yl]urea (PubChem CID 123629782) has the molecular formula C53H60F2N15O9+ and a molecular weight of 1089.15 g/mol. Its IUPAC name is 1-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-[4-[6-ethyl-4-[3-fluoro-4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]pyrazin-4-ium-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-[4-[6-ethyl-4-[3-fluoro-4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]pyrazin-4-ium-2-yl]urea
• PubChem CID: 123629782
• Molecular Formula: C53H60F2N15O9+
• Molecular Weight: 1089.15 g/mol
• Exact Mass: 1088.47
• IUPAC Name: 1-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-[4-[6-ethyl-4-[3-fluoro-4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]pyrazin-4-ium-2-yl]urea
• SMILES: CCN1CC(C)(C)Oc2nc(N3CCOCC3C)nc(-c3ccc(NC(=O)Nc4c[n+](C5CN(c6nc7c(c(-c8ccc(NC(=O)Nc9ccon9)c(F)c8)n6)C(=O)N(CC)CC(C)(C)O7)C(C)CO5)ccn4)c(F)c3)c2C1=O
• InChI: InChI=1S/C53H59F2N15O9/c1-9-66-27-52(5,6)78-44-40(46(66)71)42(61-48(63-44)69-18-20-75-25-29(69)3)31-11-14-36(34(55)21-31)58-51(74)60-38-23-68(17-16-56-38)39-24-70(30(4)26-76-39)49-62-43(41-45(64-49)79-53(7,8)28-67(10-2)47(41)72)32-12-13-35(33(54)22-32)57-50(73)59-37-15-19-77-65-37/h11-17,19,21-23,29-30,39H,9-10,18,20,24-28H2,1-8H3,(H3-,56,57,58,59,60,61,62,63,64,65,71,72,73,74)/p+1
• InChIKey: SFOIWAIUDOKSBX-UHFFFAOYSA-O
• XLogP: 6.75
• TPSA: 260.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.15
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-[4-[6-ethyl-4-[3-fluoro-4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]pyrazin-4-ium-2-yl]urea?

The IUPAC name of 1-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-[4-[6-ethyl-4-[3-fluoro-4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]pyrazin-4-ium-2-yl]urea (CID 123629782) is 1-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-[4-[6-ethyl-4-[3-fluoro-4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]pyrazin-4-ium-2-yl]urea.

What is the SMILES notation for 1-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-[4-[6-ethyl-4-[3-fluoro-4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]pyrazin-4-ium-2-yl]urea?

The canonical SMILES for 1-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-[4-[6-ethyl-4-[3-fluoro-4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]pyrazin-4-ium-2-yl]urea is CCN1CC(C)(C)Oc2nc(N3CCOCC3C)nc(-c3ccc(NC(=O)Nc4c[n+](C5CN(c6nc7c(c(-c8ccc(NC(=O)Nc9ccon9)c(F)c8)n6)C(=O)N(CC)CC(C)(C)O7)C(C)CO5)ccn4)c(F)c3)c2C1=O.

What is the InChIKey of 1-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-[4-[6-ethyl-4-[3-fluoro-4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]pyrazin-4-ium-2-yl]urea?

The InChIKey is SFOIWAIUDOKSBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H59F2N15O9/c1-9-66-27-52(5,6)78-44-40(46(66)71)42(61-48(63-44)69-18-20-75-25-29(69)3)31-11-14-36(34(55)21-31)58-51(74)60-38-23-68(17-16-56-38)39-24-70(30(4)26-76-39)49-62-43(41-45(64-49)79-53(7,8)28-67(10-2)47(41)72)32-12-13-35(33(54)22-32)57-50(73)59-37-15-19-77-65-37/h11-17,19,21-23,29-30,39H,9-10,18,20,24-28H2,1-8H3,(H3-,56,57,58,59,60,61,62,63,64,65,71,72,73,74)/p+1.

What are the key properties of 1-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-[4-[6-ethyl-4-[3-fluoro-4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]pyrazin-4-ium-2-yl]urea?

1-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-[4-[6-ethyl-4-[3-fluoro-4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]pyrazin-4-ium-2-yl]urea has a molecular weight of 1089.15 g/mol, XLogP of 6.75, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[4-[4-[6-ethyl-4-[3-fluoro-4-(1,2-oxazol-3-ylcarbamoylamino)phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]pyrazin-4-ium-2-yl]urea is sourced from PubChem (CID 123629782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).