1-[5-[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-pyridinyl]-3-[3-[8-methyl-4-[4-[[1-methyl-5-[[8-methyl-4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]pyrazol-3-yl]carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]propyl]urea

C87H104N22O15 — CID 123851325

About 1-[5-[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-pyridinyl]-3-[3-[8-methyl-4-[4-[[1-methyl-5-[[8-methyl-4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]pyrazol-3-yl]carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]propyl]urea

1-[5-[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-pyridinyl]-3-[3-[8-methyl-4-[4-[[1-methyl-5-[[8-methyl-4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]pyrazol-3-yl]carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]propyl]urea (PubChem CID 123851325) has the molecular formula C87H104N22O15 and a molecular weight of 1697.93 g/mol. Its IUPAC name is 1-[5-[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-pyridinyl]-3-[3-[8-methyl-4-[4-[[1-methyl-5-[[8-methyl-4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]pyrazol-3-yl]carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]propyl]urea.

Molecular Properties

• Compound Name: 1-[5-[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-pyridinyl]-3-[3-[8-methyl-4-[4-[[1-methyl-5-[[8-methyl-4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]pyrazol-3-yl]carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]propyl]urea
• PubChem CID: 123851325
• Molecular Formula: C87H104N22O15
• Molecular Weight: 1697.93 g/mol
• Exact Mass: 1696.81
• IUPAC Name: 1-[5-[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-pyridinyl]-3-[3-[8-methyl-4-[4-[[1-methyl-5-[[8-methyl-4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]pyrazol-3-yl]carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]propyl]urea
• SMILES: CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NCCCC4(C)CN(C5CCOCC5)C(=O)c5c(nc(N6CC7CCC(C6)O7)nc5-c5ccc(NC(=O)Nc6cc(CC7(C)CN(C8CCOCC8)C(=O)c8c(nc(N9CC%10CCC(C9)O%10)nc8-c8ccc(NC(=O)Nc9cc(C)on9)cc8)O7)n(C)n6)cc5)O4)nc3)c2C1=O
• InChI: InChI=1S/C87H104N22O15/c1-8-104-46-85(3,4)121-73-67(76(104)110)72(97-81(98-73)107-44-62-23-24-63(45-107)120-62)52-14-25-64(89-39-52)92-82(113)88-31-9-30-86(5)47-108(55-26-32-116-33-27-55)77(111)68-70(95-79(99-74(68)122-86)105-40-58-19-20-59(41-105)118-58)50-10-15-53(16-11-50)90-83(114)93-65-37-57(103(7)101-65)38-87(6)48-109(56-28-34-117-35-29-56)78(112)69-71(96-80(100-75(69)123-87)106-42-60-21-22-61(43-106)119-60)51-12-17-54(18-13-51)91-84(115)94-66-36-49(2)124-102-66/h10-18,25,36-37,39,55-56,58-63H,8-9,19-24,26-35,38,40-48H2,1-7H3,(H2,88,89,92,113)(H2,90,93,101,114)(H2,91,94,102,115)
• InChIKey: QHTHTQGBXXYMJI-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 401.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1697.93
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[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-pyridinyl]-3-[3-[8-methyl-4-[4-[[1-methyl-5-[[8-methyl-4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]pyrazol-3-yl]carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]propyl]urea?

The IUPAC name of 1-[5-[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-pyridinyl]-3-[3-[8-methyl-4-[4-[[1-methyl-5-[[8-methyl-4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]pyrazol-3-yl]carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]propyl]urea (CID 123851325) is 1-[5-[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-pyridinyl]-3-[3-[8-methyl-4-[4-[[1-methyl-5-[[8-methyl-4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]pyrazol-3-yl]carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]propyl]urea.

What is the SMILES notation for 1-[5-[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-pyridinyl]-3-[3-[8-methyl-4-[4-[[1-methyl-5-[[8-methyl-4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]pyrazol-3-yl]carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]propyl]urea?

The canonical SMILES for 1-[5-[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-pyridinyl]-3-[3-[8-methyl-4-[4-[[1-methyl-5-[[8-methyl-4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]pyrazol-3-yl]carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]propyl]urea is CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NCCCC4(C)CN(C5CCOCC5)C(=O)c5c(nc(N6CC7CCC(C6)O7)nc5-c5ccc(NC(=O)Nc6cc(CC7(C)CN(C8CCOCC8)C(=O)c8c(nc(N9CC%10CCC(C9)O%10)nc8-c8ccc(NC(=O)Nc9cc(C)on9)cc8)O7)n(C)n6)cc5)O4)nc3)c2C1=O.

What is the InChIKey of 1-[5-[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-pyridinyl]-3-[3-[8-methyl-4-[4-[[1-methyl-5-[[8-methyl-4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]pyrazol-3-yl]carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]propyl]urea?

The InChIKey is QHTHTQGBXXYMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H104N22O15/c1-8-104-46-85(3,4)121-73-67(76(104)110)72(97-81(98-73)107-44-62-23-24-63(45-107)120-62)52-14-25-64(89-39-52)92-82(113)88-31-9-30-86(5)47-108(55-26-32-116-33-27-55)77(111)68-70(95-79(99-74(68)122-86)105-40-58-19-20-59(41-105)118-58)50-10-15-53(16-11-50)90-83(114)93-65-37-57(103(7)101-65)38-87(6)48-109(56-28-34-117-35-29-56)78(112)69-71(96-80(100-75(69)123-87)106-42-60-21-22-61(43-106)119-60)51-12-17-54(18-13-51)91-84(115)94-66-36-49(2)124-102-66/h10-18,25,36-37,39,55-56,58-63H,8-9,19-24,26-35,38,40-48H2,1-7H3,(H2,88,89,92,113)(H2,90,93,101,114)(H2,91,94,102,115).

What are the key properties of 1-[5-[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-pyridinyl]-3-[3-[8-methyl-4-[4-[[1-methyl-5-[[8-methyl-4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]pyrazol-3-yl]carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]propyl]urea?

1-[5-[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-pyridinyl]-3-[3-[8-methyl-4-[4-[[1-methyl-5-[[8-methyl-4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]pyrazol-3-yl]carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]propyl]urea has a molecular weight of 1697.93 g/mol, XLogP of 9.90, 20 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[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-pyridinyl]-3-[3-[8-methyl-4-[4-[[1-methyl-5-[[8-methyl-4-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]pyrazol-3-yl]carbamoylamino]phenyl]-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(oxan-4-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]propyl]urea is sourced from PubChem (CID 123851325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).