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-(4-methylpiperazin-1-yl)-3-pyridinyl]urea

C34H42FN9O4 — CID 71666441

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-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
SMILESCCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCN(C)CC5)nc4)c(F)c3)c2C1=O
InChIInChI=1S/C34H42FN9O4/c1-5-42-20-34(2,3)48-30-28(31(42)45)29(39-32(40-30)44-18-23-8-9-24(19-44)47-23)21-6-10-26(25(35)16-21)38-33(46)37-22-7-11-27(36-17-22)43-14-12-41(4)13-15-43/h6-7,10-11,16-17,23-24H,5,8-9,12-15,18-20H2,1-4H3,(H2,37,38,46)
InChIKeyGDDUZDIODGXVIX-UHFFFAOYSA-N
MW659.77 g/mol
LogP4.07
Rot. Bonds6

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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-3-pyridinyl]urea (PubChem CID 71666441) has the molecular formula C34H42FN9O4 and a molecular weight of 659.77 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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
PubChem CID71666441
Molecular FormulaC34H42FN9O4
Molecular Weight659.77 g/mol
Exact Mass659.33
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-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
SMILESCCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCN(C)CC5)nc4)c(F)c3)c2C1=O
InChIInChI=1S/C34H42FN9O4/c1-5-42-20-34(2,3)48-30-28(31(42)45)29(39-32(40-30)44-18-23-8-9-24(19-44)47-23)21-6-10-26(25(35)16-21)38-33(46)37-22-7-11-27(36-17-22)43-14-12-41(4)13-15-43/h6-7,10-11,16-17,23-24H,5,8-9,12-15,18-20H2,1-4H3,(H2,37,38,46)
InChIKeyGDDUZDIODGXVIX-UHFFFAOYSA-N
XLogP4.07
TPSA128.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.77
LogP ≤ 54.07
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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-3-pyridinyl]urea (CID 71666441) 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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-3-pyridinyl]urea is CCN1CC(C)(C)Oc2nc(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCN(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-(4-methylpiperazin-1-yl)-3-pyridinyl]urea?
The InChIKey is GDDUZDIODGXVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN9O4/c1-5-42-20-34(2,3)48-30-28(31(42)45)29(39-32(40-30)44-18-23-8-9-24(19-44)47-23)21-6-10-26(25(35)16-21)38-33(46)37-22-7-11-27(36-17-22)43-14-12-41(4)13-15-43/h6-7,10-11,16-17,23-24H,5,8-9,12-15,18-20H2,1-4H3,(H2,37,38,46).
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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-3-pyridinyl]urea has a molecular weight of 659.77 g/mol, XLogP of 4.07, 6 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-(4-methylpiperazin-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 71666441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).