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

C57H60F2N14O8 — CID 123653674

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]-3-fluorophenyl]-3-[4-[[4-[3-fluoro-4-(pyridin-4-ylcarbamoylamino)phenyl]-6,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-pyridinyl]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]-3-fluorophenyl]-3-[4-[[4-[3-fluoro-4-(pyridin-4-ylcarbamoylamino)phenyl]-6,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-pyridinyl]urea (PubChem CID 123653674) has the molecular formula C57H60F2N14O8 and a molecular weight of 1107.19 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]-3-fluorophenyl]-3-[4-[[4-[3-fluoro-4-(pyridin-4-ylcarbamoylamino)phenyl]-6,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-pyridinyl]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]-3-fluorophenyl]-3-[4-[[4-[3-fluoro-4-(pyridin-4-ylcarbamoylamino)phenyl]-6,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-pyridinyl]urea
• PubChem CID: 123653674
• Molecular Formula: C57H60F2N14O8
• Molecular Weight: 1107.19 g/mol
• Exact Mass: 1106.47
• 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]-3-fluorophenyl]-3-[4-[[4-[3-fluoro-4-(pyridin-4-ylcarbamoylamino)phenyl]-6,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-pyridinyl]urea
• SMILES: CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4cc(CC5(C)CN(C)C(=O)c6c(nc(N7CC8CCC(C7)O8)nc6-c6ccc(NC(=O)Nc7ccncc7)c(F)c6)O5)ccn4)cc3F)c2C1=O
• InChI: InChI=1S/C57H60F2N14O8/c1-6-71-29-56(2,3)80-48-45(51(71)75)47(67-53(68-48)73-27-37-11-12-38(28-73)79-37)39-13-8-34(23-40(39)58)63-55(77)65-43-21-31(15-20-61-43)24-57(4)30-70(5)50(74)44-46(66-52(69-49(44)81-57)72-25-35-9-10-36(26-72)78-35)32-7-14-42(41(59)22-32)64-54(76)62-33-16-18-60-19-17-33/h7-8,13-23,35-38H,6,9-12,24-30H2,1-5H3,(H2,60,62,64,76)(H2,61,63,65,77)
• InChIKey: CKRKDLLBGSRHPA-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 243.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.19
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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]-3-fluorophenyl]-3-[4-[[4-[3-fluoro-4-(pyridin-4-ylcarbamoylamino)phenyl]-6,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-pyridinyl]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]-3-fluorophenyl]-3-[4-[[4-[3-fluoro-4-(pyridin-4-ylcarbamoylamino)phenyl]-6,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-pyridinyl]urea (CID 123653674) 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]-3-fluorophenyl]-3-[4-[[4-[3-fluoro-4-(pyridin-4-ylcarbamoylamino)phenyl]-6,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-pyridinyl]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]-3-fluorophenyl]-3-[4-[[4-[3-fluoro-4-(pyridin-4-ylcarbamoylamino)phenyl]-6,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-pyridinyl]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]-3-fluorophenyl]-3-[4-[[4-[3-fluoro-4-(pyridin-4-ylcarbamoylamino)phenyl]-6,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-pyridinyl]urea is CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4cc(CC5(C)CN(C)C(=O)c6c(nc(N7CC8CCC(C7)O8)nc6-c6ccc(NC(=O)Nc7ccncc7)c(F)c6)O5)ccn4)cc3F)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]-3-fluorophenyl]-3-[4-[[4-[3-fluoro-4-(pyridin-4-ylcarbamoylamino)phenyl]-6,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-pyridinyl]urea?

The InChIKey is CKRKDLLBGSRHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60F2N14O8/c1-6-71-29-56(2,3)80-48-45(51(71)75)47(67-53(68-48)73-27-37-11-12-38(28-73)79-37)39-13-8-34(23-40(39)58)63-55(77)65-43-21-31(15-20-61-43)24-57(4)30-70(5)50(74)44-46(66-52(69-49(44)81-57)72-25-35-9-10-36(26-72)78-35)32-7-14-42(41(59)22-32)64-54(76)62-33-16-18-60-19-17-33/h7-8,13-23,35-38H,6,9-12,24-30H2,1-5H3,(H2,60,62,64,76)(H2,61,63,65,77).

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]-3-fluorophenyl]-3-[4-[[4-[3-fluoro-4-(pyridin-4-ylcarbamoylamino)phenyl]-6,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-pyridinyl]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]-3-fluorophenyl]-3-[4-[[4-[3-fluoro-4-(pyridin-4-ylcarbamoylamino)phenyl]-6,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-pyridinyl]urea has a molecular weight of 1107.19 g/mol, XLogP of 7.79, 11 rotatable bonds, 4 hydrogen bond donors, and 16 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]-3-fluorophenyl]-3-[4-[[4-[3-fluoro-4-(pyridin-4-ylcarbamoylamino)phenyl]-6,8-dimethyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-8-yl]methyl]-2-pyridinyl]urea is sourced from PubChem (CID 123653674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).