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-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]urea

C35H43FN8O5 — CID 71666873

IUPAC1-[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-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]urea
SMILESCCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(OC5CCN(C)CC5)nc4)c(F)c3)c2C1=O
InChIInChI=1S/C35H43FN8O5/c1-5-43-20-35(2,3)49-31-29(32(43)45)30(40-33(41-31)44-18-24-8-9-25(19-44)47-24)21-6-10-27(26(36)16-21)39-34(46)38-22-7-11-28(37-17-22)48-23-12-14-42(4)15-13-23/h6-7,10-11,16-17,23-25H,5,8-9,12-15,18-20H2,1-4H3,(H2,38,39,46)
InChIKeyFNLHVEWGLIZNDP-UHFFFAOYSA-N
MW674.78 g/mol
LogP4.80
Rot. Bonds7

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-[6-(1-methylpiperidin-4-yl)oxy-3-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]-2-fluorophenyl]-3-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]urea (PubChem CID 71666873) has the molecular formula C35H43FN8O5 and a molecular weight of 674.78 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-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[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-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]urea
PubChem CID71666873
Molecular FormulaC35H43FN8O5
Molecular Weight674.78 g/mol
Exact Mass674.33
IUPAC Name1-[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-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]urea
SMILESCCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(OC5CCN(C)CC5)nc4)c(F)c3)c2C1=O
InChIInChI=1S/C35H43FN8O5/c1-5-43-20-35(2,3)49-31-29(32(43)45)30(40-33(41-31)44-18-24-8-9-25(19-44)47-24)21-6-10-27(26(36)16-21)39-34(46)38-22-7-11-28(37-17-22)48-23-12-14-42(4)15-13-23/h6-7,10-11,16-17,23-25H,5,8-9,12-15,18-20H2,1-4H3,(H2,38,39,46)
InChIKeyFNLHVEWGLIZNDP-UHFFFAOYSA-N
XLogP4.80
TPSA134.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.78
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]urea with MolForge

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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-[6-(1-methylpiperidin-4-yl)oxy-3-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]-2-fluorophenyl]-3-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]urea (CID 71666873) 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-[6-(1-methylpiperidin-4-yl)oxy-3-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]-2-fluorophenyl]-3-[6-(1-methylpiperidin-4-yl)oxy-3-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]-2-fluorophenyl]-3-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]urea is CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(OC5CCN(C)CC5)nc4)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-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]urea?
The InChIKey is FNLHVEWGLIZNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN8O5/c1-5-43-20-35(2,3)49-31-29(32(43)45)30(40-33(41-31)44-18-24-8-9-25(19-44)47-24)21-6-10-27(26(36)16-21)39-34(46)38-22-7-11-28(37-17-22)48-23-12-14-42(4)15-13-23/h6-7,10-11,16-17,23-25H,5,8-9,12-15,18-20H2,1-4H3,(H2,38,39,46).
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-[6-(1-methylpiperidin-4-yl)oxy-3-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]-2-fluorophenyl]-3-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]urea has a molecular weight of 674.78 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]urea is sourced from PubChem (CID 71666873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).