1-[4-[6-ethyl-8,8-dimethyl-2-(3-methylmorpholin-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-[4-[[3-[6-ethyl-4-[4-[[5-[1-[4-[6-ethyl-4-[3-fluoro-4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]-6-methoxypyridin-1-ium-3-yl]-4H-1,2,4-triazol-3-yl]amino]-3-fluorophenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methoxy]-2-pyridinyl]urea

C87H99F2N24O13+ — CID 123732297

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]phenyl]-3-[4-[[3-[6-ethyl-4-[4-[[5-[1-[4-[6-ethyl-4-[3-fluoro-4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]-6-methoxypyridin-1-ium-3-yl]-4H-1,2,4-triazol-3-yl]amino]-3-fluorophenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methoxy]-2-pyridinyl]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]phenyl]-3-[4-[[3-[6-ethyl-4-[4-[[5-[1-[4-[6-ethyl-4-[3-fluoro-4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]-6-methoxypyridin-1-ium-3-yl]-4H-1,2,4-triazol-3-yl]amino]-3-fluorophenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methoxy]-2-pyridinyl]urea (PubChem CID 123732297) has the molecular formula C87H99F2N24O13+ and a molecular weight of 1726.90 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]phenyl]-3-[4-[[3-[6-ethyl-4-[4-[[5-[1-[4-[6-ethyl-4-[3-fluoro-4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]-6-methoxypyridin-1-ium-3-yl]-4H-1,2,4-triazol-3-yl]amino]-3-fluorophenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methoxy]-2-pyridinyl]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]phenyl]-3-[4-[[3-[6-ethyl-4-[4-[[5-[1-[4-[6-ethyl-4-[3-fluoro-4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]-6-methoxypyridin-1-ium-3-yl]-4H-1,2,4-triazol-3-yl]amino]-3-fluorophenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methoxy]-2-pyridinyl]urea
• PubChem CID: 123732297
• Molecular Formula: C87H99F2N24O13+
• Molecular Weight: 1726.90 g/mol
• Exact Mass: 1725.78
• 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]phenyl]-3-[4-[[3-[6-ethyl-4-[4-[[5-[1-[4-[6-ethyl-4-[3-fluoro-4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]-6-methoxypyridin-1-ium-3-yl]-4H-1,2,4-triazol-3-yl]amino]-3-fluorophenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methoxy]-2-pyridinyl]urea
• SMILES: CCN1CC(C)(C)Oc2nc(N3CC4CC(COc5ccnc(NC(=O)Nc6ccc(-c7nc(N8CCOCC8C)nc8c7C(=O)N(CC)CC(C)(C)O8)cc6)c5)C(C3)O4)nc(-c3ccc(Nc4nnc(-c5ccc(OC)[n+](C6CN(c7nc8c(c(-c9ccc(NC(=O)Nc%10cn(C)cn%10)c(F)c9)n7)C(=O)N(CC)CC(C)(C)O8)C(C)CO6)c5)[nH]4)c(F)c3)c2C1=O
• InChI: InChI=1S/C87H98F2N24O13/c1-14-107-44-86(8,9)125-74-66(76(107)114)69(98-81(102-74)111-29-30-120-40-47(111)4)49-17-22-54(23-18-49)92-83(117)95-62-34-55(27-28-90-62)121-42-53-31-56-36-110(37-61(53)123-56)80-97-70(67-73(101-80)124-85(6,7)43-108(15-2)77(67)115)50-19-24-59(57(88)32-50)93-79-100-72(104-105-79)52-21-26-64(119-13)113(35-52)65-39-112(48(5)41-122-65)82-99-71(68-75(103-82)126-87(10,11)45-109(16-3)78(68)116)51-20-25-60(58(89)33-51)94-84(118)96-63-38-106(12)46-91-63/h17-28,32-35,38,46-48,53,56,61,65H,14-16,29-31,36-37,39-45H2,1-13H3,(H5-,90,92,93,94,95,96,97,98,99,100,101,102,103,104,105,114,115,116,117,118)/p+1
• InChIKey: OJCSGOHIZSBJFH-UHFFFAOYSA-O
• XLogP: 10.80
• TPSA: 392.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1726.90
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

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]phenyl]-3-[4-[[3-[6-ethyl-4-[4-[[5-[1-[4-[6-ethyl-4-[3-fluoro-4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]-6-methoxypyridin-1-ium-3-yl]-4H-1,2,4-triazol-3-yl]amino]-3-fluorophenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methoxy]-2-pyridinyl]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]phenyl]-3-[4-[[3-[6-ethyl-4-[4-[[5-[1-[4-[6-ethyl-4-[3-fluoro-4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]-6-methoxypyridin-1-ium-3-yl]-4H-1,2,4-triazol-3-yl]amino]-3-fluorophenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methoxy]-2-pyridinyl]urea (CID 123732297) 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]phenyl]-3-[4-[[3-[6-ethyl-4-[4-[[5-[1-[4-[6-ethyl-4-[3-fluoro-4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]-6-methoxypyridin-1-ium-3-yl]-4H-1,2,4-triazol-3-yl]amino]-3-fluorophenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methoxy]-2-pyridinyl]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]phenyl]-3-[4-[[3-[6-ethyl-4-[4-[[5-[1-[4-[6-ethyl-4-[3-fluoro-4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]-6-methoxypyridin-1-ium-3-yl]-4H-1,2,4-triazol-3-yl]amino]-3-fluorophenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methoxy]-2-pyridinyl]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]phenyl]-3-[4-[[3-[6-ethyl-4-[4-[[5-[1-[4-[6-ethyl-4-[3-fluoro-4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]-6-methoxypyridin-1-ium-3-yl]-4H-1,2,4-triazol-3-yl]amino]-3-fluorophenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methoxy]-2-pyridinyl]urea is CCN1CC(C)(C)Oc2nc(N3CC4CC(COc5ccnc(NC(=O)Nc6ccc(-c7nc(N8CCOCC8C)nc8c7C(=O)N(CC)CC(C)(C)O8)cc6)c5)C(C3)O4)nc(-c3ccc(Nc4nnc(-c5ccc(OC)[n+](C6CN(c7nc8c(c(-c9ccc(NC(=O)Nc%10cn(C)cn%10)c(F)c9)n7)C(=O)N(CC)CC(C)(C)O8)C(C)CO6)c5)[nH]4)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]phenyl]-3-[4-[[3-[6-ethyl-4-[4-[[5-[1-[4-[6-ethyl-4-[3-fluoro-4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]-6-methoxypyridin-1-ium-3-yl]-4H-1,2,4-triazol-3-yl]amino]-3-fluorophenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methoxy]-2-pyridinyl]urea?

The InChIKey is OJCSGOHIZSBJFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C87H98F2N24O13/c1-14-107-44-86(8,9)125-74-66(76(107)114)69(98-81(102-74)111-29-30-120-40-47(111)4)49-17-22-54(23-18-49)92-83(117)95-62-34-55(27-28-90-62)121-42-53-31-56-36-110(37-61(53)123-56)80-97-70(67-73(101-80)124-85(6,7)43-108(15-2)77(67)115)50-19-24-59(57(88)32-50)93-79-100-72(104-105-79)52-21-26-64(119-13)113(35-52)65-39-112(48(5)41-122-65)82-99-71(68-75(103-82)126-87(10,11)45-109(16-3)78(68)116)51-20-25-60(58(89)33-51)94-84(118)96-63-38-106(12)46-91-63/h17-28,32-35,38,46-48,53,56,61,65H,14-16,29-31,36-37,39-45H2,1-13H3,(H5-,90,92,93,94,95,96,97,98,99,100,101,102,103,104,105,114,115,116,117,118)/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]phenyl]-3-[4-[[3-[6-ethyl-4-[4-[[5-[1-[4-[6-ethyl-4-[3-fluoro-4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]-6-methoxypyridin-1-ium-3-yl]-4H-1,2,4-triazol-3-yl]amino]-3-fluorophenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methoxy]-2-pyridinyl]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]phenyl]-3-[4-[[3-[6-ethyl-4-[4-[[5-[1-[4-[6-ethyl-4-[3-fluoro-4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]-6-methoxypyridin-1-ium-3-yl]-4H-1,2,4-triazol-3-yl]amino]-3-fluorophenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methoxy]-2-pyridinyl]urea has a molecular weight of 1726.90 g/mol, XLogP of 10.80, 21 rotatable bonds, 6 hydrogen bond donors, and 28 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]phenyl]-3-[4-[[3-[6-ethyl-4-[4-[[5-[1-[4-[6-ethyl-4-[3-fluoro-4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-5-methylmorpholin-2-yl]-6-methoxypyridin-1-ium-3-yl]-4H-1,2,4-triazol-3-yl]amino]-3-fluorophenyl]-8,8-dimethyl-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-2-yl]-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methoxy]-2-pyridinyl]urea is sourced from PubChem (CID 123732297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).