3-[[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-1,2-benzoxazole

C19H18BrFN4O — CID 172904028

IUPAC3-[[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-1,2-benzoxazole
SMILESFc1ccc2onc(CN3CC4CC3CN4Cc3ccc(Br)cn3)c2c1
InChIInChI=1S/C19H18BrFN4O/c20-12-1-3-14(22-7-12)8-24-9-16-6-15(24)10-25(16)11-18-17-5-13(21)2-4-19(17)26-23-18/h1-5,7,15-16H,6,8-11H2
InChIKeyUYCWQXBKHPYNCB-UHFFFAOYSA-N
MW417.28 g/mol
LogP3.58
Rot. Bonds4

About 3-[[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-1,2-benzoxazole

3-[[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-1,2-benzoxazole (PubChem CID 172904028) has the molecular formula C19H18BrFN4O and a molecular weight of 417.28 g/mol. Its IUPAC name is 3-[[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-1,2-benzoxazole
PubChem CID172904028
Molecular FormulaC19H18BrFN4O
Molecular Weight417.28 g/mol
Exact Mass416.06
IUPAC Name3-[[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-1,2-benzoxazole
SMILESFc1ccc2onc(CN3CC4CC3CN4Cc3ccc(Br)cn3)c2c1
InChIInChI=1S/C19H18BrFN4O/c20-12-1-3-14(22-7-12)8-24-9-16-6-15(24)10-25(16)11-18-17-5-13(21)2-4-19(17)26-23-18/h1-5,7,15-16H,6,8-11H2
InChIKeyUYCWQXBKHPYNCB-UHFFFAOYSA-N
XLogP3.58
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 172902247
2-[(5-bromo-2-pyridinyl)methyl]-5-(5,6-dimethylpyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 172900231
2-[(5-bromo-2-pyridinyl)methyl]-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 172900345
2-[(5-bromo-2-pyridinyl)methyl]-5-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 172900171
4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,4-d]pyrimidine
CID 172903991
2-[(5-bromo-2-pyridinyl)methyl]-5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane
CID 172903358
tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906366
1-[(5-fluoro-1,2-benzoxazol-3-yl)methyl]piperidine-4-carboxamide
CID 171704264
4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpyrido[3,4-d]pyrimidine
CID 172904237
3-(2,3-dihydroindol-1-ylmethyl)-5-fluoro-1,2-benzoxazole
CID 171704666
5-bromo-2-[(4-fluoropiperidin-1-yl)methyl]pyridine
CID 164659359
6-fluoro-3-[[3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole
CID 172882811

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-1,2-benzoxazole (CID 172904028) is 3-[[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-1,2-benzoxazole is Fc1ccc2onc(CN3CC4CC3CN4Cc3ccc(Br)cn3)c2c1.
What is the InChIKey of 3-[[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-1,2-benzoxazole?
The InChIKey is UYCWQXBKHPYNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4O/c20-12-1-3-14(22-7-12)8-24-9-16-6-15(24)10-25(16)11-18-17-5-13(21)2-4-19(17)26-23-18/h1-5,7,15-16H,6,8-11H2.
What are the key properties of 3-[[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-1,2-benzoxazole?
3-[[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-1,2-benzoxazole has a molecular weight of 417.28 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-5-fluoro-1,2-benzoxazole is sourced from PubChem (CID 172904028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).