6-fluoro-3-[(3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1,2-benzoxazole

C17H16FN5O — CID 172882790

IUPAC6-fluoro-3-[(3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1,2-benzoxazole
SMILESFc1ccc2c(CN3C4CC3CN(c3ncccn3)C4)noc2c1
InChIInChI=1S/C17H16FN5O/c18-11-2-3-14-15(21-24-16(14)6-11)10-23-12-7-13(23)9-22(8-12)17-19-4-1-5-20-17/h1-6,12-13H,7-10H2
InChIKeyKMHFNSAOMHVXEV-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.22
Rot. Bonds3

About 6-fluoro-3-[(3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1,2-benzoxazole

6-fluoro-3-[(3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1,2-benzoxazole (PubChem CID 172882790) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 6-fluoro-3-[(3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[(3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1,2-benzoxazole
PubChem CID172882790
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name6-fluoro-3-[(3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1,2-benzoxazole
SMILESFc1ccc2c(CN3C4CC3CN(c3ncccn3)C4)noc2c1
InChIInChI=1S/C17H16FN5O/c18-11-2-3-14-15(21-24-16(14)6-11)10-23-12-7-13(23)9-22(8-12)17-19-4-1-5-20-17/h1-6,12-13H,7-10H2
InChIKeyKMHFNSAOMHVXEV-UHFFFAOYSA-N
XLogP2.22
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[(3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[(3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1,2-benzoxazole (CID 172882790) is 6-fluoro-3-[(3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[(3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[(3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1,2-benzoxazole is Fc1ccc2c(CN3C4CC3CN(c3ncccn3)C4)noc2c1.
What is the InChIKey of 6-fluoro-3-[(3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1,2-benzoxazole?
The InChIKey is KMHFNSAOMHVXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c18-11-2-3-14-15(21-24-16(14)6-11)10-23-12-7-13(23)9-22(8-12)17-19-4-1-5-20-17/h1-6,12-13H,7-10H2.
What are the key properties of 6-fluoro-3-[(3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1,2-benzoxazole?
6-fluoro-3-[(3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1,2-benzoxazole has a molecular weight of 325.35 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(3-pyrimidin-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1,2-benzoxazole is sourced from PubChem (CID 172882790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).