2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol

C16H18BrFN4O2 — CID 175833372

IUPAC2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol
SMILESOCCOc1nc(N2CC3CCC(C2)N3)c2ccc(Br)c(F)c2n1
InChIInChI=1S/C16H18BrFN4O2/c17-12-4-3-11-14(13(12)18)20-16(24-6-5-23)21-15(11)22-7-9-1-2-10(8-22)19-9/h3-4,9-10,19,23H,1-2,5-8H2
InChIKeyBLFSHXOMSVSOSG-UHFFFAOYSA-N
MW397.25 g/mol
LogP1.84
Rot. Bonds4

About 2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol

2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol (PubChem CID 175833372) has the molecular formula C16H18BrFN4O2 and a molecular weight of 397.25 g/mol. Its IUPAC name is 2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol.

Molecular Properties

Compound Name2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol
PubChem CID175833372
Molecular FormulaC16H18BrFN4O2
Molecular Weight397.25 g/mol
Exact Mass396.06
IUPAC Name2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol
SMILESOCCOc1nc(N2CC3CCC(C2)N3)c2ccc(Br)c(F)c2n1
InChIInChI=1S/C16H18BrFN4O2/c17-12-4-3-11-14(13(12)18)20-16(24-6-5-23)21-15(11)22-7-9-1-2-10(8-22)19-9/h3-4,9-10,19,23H,1-2,5-8H2
InChIKeyBLFSHXOMSVSOSG-UHFFFAOYSA-N
XLogP1.84
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol with MolForge

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Related Compounds

7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
CID 162766210
2-[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethanol
CID 176937805
2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]propane-1,3-diol
CID 162765776
4-[2-[2-(azetidin-1-yl)ethoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 162766360
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 172751841
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170117642
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 164521427
4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 162765842
4-[2-(3-amino-2,2-dimethylpropoxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 175854173
7-(4-chloro-1H-indol-3-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 167400210
7-(4-chloro-1H-indol-3-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 162765798
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-7,8-dimethylquinazoline
CID 167214822

Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol?
The IUPAC name of 2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol (CID 175833372) is 2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol.
What is the SMILES notation for 2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol?
The canonical SMILES for 2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol is OCCOc1nc(N2CC3CCC(C2)N3)c2ccc(Br)c(F)c2n1.
What is the InChIKey of 2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol?
The InChIKey is BLFSHXOMSVSOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN4O2/c17-12-4-3-11-14(13(12)18)20-16(24-6-5-23)21-15(11)22-7-9-1-2-10(8-22)19-9/h3-4,9-10,19,23H,1-2,5-8H2.
What are the key properties of 2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol?
2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol has a molecular weight of 397.25 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-2-yl]oxyethanol is sourced from PubChem (CID 175833372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).